5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

C7H8ClNOS — CID 88914682

IUPAC5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(Cl)CCC2S1
InChIInChI=1S/C7H8ClNOS/c8-9-2-1-6-5(4-9)3-7(10)11-6/h3,6H,1-2,4H2
InChIKeyRCXPKPJYQXGJOL-UHFFFAOYSA-N
MW189.67 g/mol
LogP1.41
Rot. Bonds

About 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (PubChem CID 88914682) has the molecular formula C7H8ClNOS and a molecular weight of 189.67 g/mol. Its IUPAC name is 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
PubChem CID88914682
Molecular FormulaC7H8ClNOS
Molecular Weight189.67 g/mol
Exact Mass189.00
IUPAC Name5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(Cl)CCC2S1
InChIInChI=1S/C7H8ClNOS/c8-9-2-1-6-5(4-9)3-7(10)11-6/h3,6H,1-2,4H2
InChIKeyRCXPKPJYQXGJOL-UHFFFAOYSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.67
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The IUPAC name of 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (CID 88914682) is 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.
What is the SMILES notation for 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The canonical SMILES for 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is O=C1C=C2CN(Cl)CCC2S1.
What is the InChIKey of 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The InChIKey is RCXPKPJYQXGJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNOS/c8-9-2-1-6-5(4-9)3-7(10)11-6/h3,6H,1-2,4H2.
What are the key properties of 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one has a molecular weight of 189.67 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is sourced from PubChem (CID 88914682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).