(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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Related Compounds

2-(Benzylsulfanyl)nicotinaldehyde
CID 4531915
2-(Methylsulfanyl)pyridine-3-carbonyl chloride
CID 2774517
1-(4-Fluorophenyl)-2-(2-pyridinylthio)ethanone
CID 868034
1-Phenyl-3-(2-pyridinylsulfanyl)-1-propanone
CID 3847697
5-Acetyl-6-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 869493
S-benzyl pyridine-3-carbothioate
CID 287257
5-Acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 658082
2-Methylsulfanyl-1-(3-pyridyl)ethanone
CID 482260
(2E)-1-phenyl-3-(2-pyridylthio)prop-2-en-1-one
CID 5716604
Ethanone, 1-phenyl-2-(2-pyridinylthio)-, hydrobromide
CID 201062
2-(Ethylthio)Nicotinoyl Chloride
CID 2774534
1-(6-(Methylsulfanyl)pyridin-3-yl)ethan-1-one
CID 66904879

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).