2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C17H15N3OS — CID 1203503

IUPAC2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(=O)CSc1nc2c(c(-c3cccnc3)c1C#N)CCC2
InChIInChI=1S/C17H15N3OS/c1-11(21)10-22-17-14(8-18)16(12-4-3-7-19-9-12)13-5-2-6-15(13)20-17/h3-4,7,9H,2,5-6,10H2,1H3
InChIKeyWRGQGMDURYAEKZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.19
Rot. Bonds4

About 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 1203503) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID1203503
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(=O)CSc1nc2c(c(-c3cccnc3)c1C#N)CCC2
InChIInChI=1S/C17H15N3OS/c1-11(21)10-22-17-14(8-18)16(12-4-3-7-19-9-12)13-5-2-6-15(13)20-17/h3-4,7,9H,2,5-6,10H2,1H3
InChIKeyWRGQGMDURYAEKZ-UHFFFAOYSA-N
XLogP3.19
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2257715
2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1005238
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1069275
2-chloro-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 82093014
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 11181034
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23968911
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
CID 12005523
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4304195
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
6-methyl-2-phenacylsulfanyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 11988182
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
N-(3-cyano-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)acetamide
CID 711450

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 1203503) is 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CC(=O)CSc1nc2c(c(-c3cccnc3)c1C#N)CCC2.
What is the InChIKey of 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is WRGQGMDURYAEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-11(21)10-22-17-14(8-18)16(12-4-3-7-19-9-12)13-5-2-6-15(13)20-17/h3-4,7,9H,2,5-6,10H2,1H3.
What are the key properties of 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 309.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 1203503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).