Research chemical
CAS Number: 1705068-05-8
Product details
For laboratory research and professional procurement workflows.
PubChem CID
90632813
Exact Mass
328.070405
InChIKey
NIIKITNBARMPAF-UHFFFAOYSA-N
IUPAC Name
3-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
SMILES String
N#Cc1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
3-(7-(Thiophen-2-yl)-1,4-thiazepane-4-carbonyl)benzonitrile is identified by CAS 1705068-05-8, with molecular formula C17H16N2OS2, molecular weight 328.5, InChIKey NIIKITNBARMPAF-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Heavy atom count
22
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
2
Ring count
3
Aromatic rings
2
Topological polar surface area
44.1 Ų
Computed LogP
3.94
Fragment-like structure rule
No
Lead-like structure rule
Yes
Drug-like structure rule
Yes
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.
Structural features
3-(7-(Thiophen-2-yl)-1,4-thiazepane-4-carbonyl)benzonitrile (CAS 1705068-05-8) is maintained as a commercial cas reference with formula C17H16N2OS2, molecular weight 328. 50 g/mol, PubChem CID 90632813.
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, lead-like structure profile, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.