Research chemical
CAS Number: 421574-94-9
![3-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one molecular structure, CAS 421574-94-9](/structure-images/421574-94-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2245770
Exact Mass
346.117356
InChIKey
UQLXPDNKPKTCTP-UHFFFAOYSA-N
IUPAC Name
4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILES String
C=CCSc1nc2sc3c(c2c(=O)n1CC(=C)C)CCCCC3
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
3-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one is identified by CAS 421574-94-9, with molecular formula C18H22N2OS2, molecular weight 346.5, InChIKey UQLXPDNKPKTCTP-UHFFFAOYSA-N.
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Heavy atom count
23
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
5
Ring count
3
Aromatic rings
2
Topological polar surface area
34.89 Ų
Computed LogP
4.58
Fragment-like structure rule
No
Lead-like structure rule
No
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-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one (CAS 421574-94-9) is maintained as a commercial cas reference with formula C18H22N2OS2, molecular weight 346. 50 g/mol, PubChem CID 2245770.
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, 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.