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Research chemical

ethyl 2-(2-((4-methyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

CAS Number: 393848-44-7

Chemical structure
ethyl 2-(2-((4-methyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate molecular structure, CAS 393848-44-7

Product details

Identity & specification

Molecular formula
C25H28N6O6S2
Molecular weight
572.7 g/mol
Product type
Research-use catalog compound
Documentation
COA / SDS available by request

For laboratory research and professional procurement workflows.

Technical identifiers

Show PubChem, InChIKey, IUPAC, and SMILES

PubChem CID

5003972

Exact Mass

572.151175

InChIKey

SIQKEXWKEWZUCH-UHFFFAOYSA-N

IUPAC Name

ethyl 2-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

SMILES String

CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2C)sc2c1CCCCC2

Physical Properties

No physical property values available.

Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.

Computed Structure Descriptors

Show calculated structure fields

Heavy atom count

39

H-bond acceptors

12

H-bond donors

2

Rotatable bonds

10

Ring count

4

Aromatic rings

3

Topological polar surface area

158.35 Ų

Computed LogP

3.89

Fragment-like structure rule

No

Lead-like structure rule

No

Drug-like structure rule

No

Structure family

n heterocycle ligand

Precious metal motif

No

Transition metal motif

No

Phosphine ligand motif

No

N-heterocycle motif

Yes

Boronic acid motif

No

Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.

Catalog Facts

Structural features

ethyl 2-(2-((4-methyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CAS 393848-44-7) is maintained as a commercial cas reference with formula C25H28N6O6S2, molecular weight 572.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.

Documentation needs

Review supplier documentation before handling; for research use only.

Applications & Classification

Commercial Research ChemicalsHeterocyclic Building BlocksResearch intermediateCustom synthesis building blockResearch chemical sourcingCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow

Safety & Handling

Safety and handling reference content is available through documentation requests.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Catalog navigation

Related Catalog Entries

Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.

Structure similarityEthyl 2-[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateView related compound →Structure similarity2-[[2-[(4-Oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamideView related compound →Structure similarityN-((5-((2-(benzo[d]thiazol-2-ylamino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)-4-butoxybenzamideView related compound →Structure similarityN-((5-((2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)thio)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)methyl)-2-(4-methoxyphenyl)acetamideView related compound →Structure similarityN-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamideView related compound →

Procurement questions

What are the key identifiers for ethyl 2-(2-((4-methyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CAS 393848-44-7)?

ethyl 2-(2-((4-methyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is identified by CAS 393848-44-7, with molecular formula C25H28N6O6S2, molecular weight 572.7, InChIKey SIQKEXWKEWZUCH-UHFFFAOYSA-N.

Can I request a COA for CAS 393848-44-7?

Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.

Can I request supplier SDS for ethyl 2-(2-((4-methyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.

Is CAS 393848-44-7 available for quotation?

Availability, pack size, lead time, and pricing are confirmed through RFQ.

Can MolGraph support bulk sourcing or custom synthesis review?

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