3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one

C12H8ClNOS — CID 23434086

IUPAC3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one
SMILESO=C1CCc2c(Cl)sc(-c3cccnc3)c21
InChIInChI=1S/C12H8ClNOS/c13-12-8-3-4-9(15)10(8)11(16-12)7-2-1-5-14-6-7/h1-2,5-6H,3-4H2
InChIKeyGPOITYAOGIGMPN-UHFFFAOYSA-N
MW249.72 g/mol
LogP3.59
Rot. Bonds1

About 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one

3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one (PubChem CID 23434086) has the molecular formula C12H8ClNOS and a molecular weight of 249.72 g/mol. Its IUPAC name is 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one.

Molecular Properties

Compound Name3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one
PubChem CID23434086
Molecular FormulaC12H8ClNOS
Molecular Weight249.72 g/mol
Exact Mass249.00
IUPAC Name3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one
SMILESO=C1CCc2c(Cl)sc(-c3cccnc3)c21
InChIInChI=1S/C12H8ClNOS/c13-12-8-3-4-9(15)10(8)11(16-12)7-2-1-5-14-6-7/h1-2,5-6H,3-4H2
InChIKeyGPOITYAOGIGMPN-UHFFFAOYSA-N
XLogP3.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one?
The IUPAC name of 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one (CID 23434086) is 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one.
What is the SMILES notation for 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one?
The canonical SMILES for 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one is O=C1CCc2c(Cl)sc(-c3cccnc3)c21.
What is the InChIKey of 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one?
The InChIKey is GPOITYAOGIGMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNOS/c13-12-8-3-4-9(15)10(8)11(16-12)7-2-1-5-14-6-7/h1-2,5-6H,3-4H2.
What are the key properties of 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one?
3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one has a molecular weight of 249.72 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-pyridin-3-yl-4,5-dihydrocyclopenta[c]thiophen-6-one is sourced from PubChem (CID 23434086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).