(3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one

C9H6ClNOS — CID 58083214

IUPAC(3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one
SMILESO=C1/C(=C/Cl)CSc2ncccc21
InChIInChI=1S/C9H6ClNOS/c10-4-6-5-13-9-7(8(6)12)2-1-3-11-9/h1-4H,5H2/b6-4+
InChIKeySQUPTJFFBJBLOO-GQCTYLIASA-N
MW211.67 g/mol
LogP2.49
Rot. Bonds

About (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one

(3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one (PubChem CID 58083214) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name(3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one
PubChem CID58083214
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name(3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one
SMILESO=C1/C(=C/Cl)CSc2ncccc21
InChIInChI=1S/C9H6ClNOS/c10-4-6-5-13-9-7(8(6)12)2-1-3-11-9/h1-4H,5H2/b6-4+
InChIKeySQUPTJFFBJBLOO-GQCTYLIASA-N
XLogP2.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one?
The IUPAC name of (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one (CID 58083214) is (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one.
What is the SMILES notation for (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one?
The canonical SMILES for (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one is O=C1/C(=C/Cl)CSc2ncccc21.
What is the InChIKey of (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one?
The InChIKey is SQUPTJFFBJBLOO-GQCTYLIASA-N. The full InChI is InChI=1S/C9H6ClNOS/c10-4-6-5-13-9-7(8(6)12)2-1-3-11-9/h1-4H,5H2/b6-4+.
What are the key properties of (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one?
(3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one has a molecular weight of 211.67 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(chloromethylidene)thiopyrano[2,3-b]pyridin-4-one is sourced from PubChem (CID 58083214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).