2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C12H12N2OS — CID 71670117

IUPAC2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(=O)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C12H12N2OS/c1-8(15)7-16-12-10(6-13)5-9-3-2-4-11(9)14-12/h5H,2-4,7H2,1H3
InChIKeyYXENFFUQNXGGHX-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.12
Rot. Bonds3

About 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 71670117) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID71670117
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(=O)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C12H12N2OS/c1-8(15)7-16-12-10(6-13)5-9-3-2-4-11(9)14-12/h5H,2-4,7H2,1H3
InChIKeyYXENFFUQNXGGHX-UHFFFAOYSA-N
XLogP2.12
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5084092
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78831023
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3293142
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294108

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 71670117) is 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CC(=O)CSc1nc2c(cc1C#N)CCC2.
What is the InChIKey of 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is YXENFFUQNXGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8(15)7-16-12-10(6-13)5-9-3-2-4-11(9)14-12/h5H,2-4,7H2,1H3.
What are the key properties of 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 232.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 71670117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).