2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C17H14N4S — CID 667183

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2
InChIInChI=1S/C17H14N4S/c18-9-12-8-11-4-3-7-13(11)21-17(12)22-10-16-19-14-5-1-2-6-15(14)20-16/h1-2,5-6,8H,3-4,7,10H2,(H,19,20)
InChIKeySGVHQPXUUGUOKO-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.61
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 667183) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID667183
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2
InChIInChI=1S/C17H14N4S/c18-9-12-8-11-4-3-7-13(11)21-17(12)22-10-16-19-14-5-1-2-6-15(14)20-16/h1-2,5-6,8H,3-4,7,10H2,(H,19,20)
InChIKeySGVHQPXUUGUOKO-UHFFFAOYSA-N
XLogP3.61
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride
CID 163329153
(5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40622048
3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 5066947
2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 845538
2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4592760
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78830929
2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
CID 1006253
2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112722589
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
CID 23861138
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831004

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 667183) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is SGVHQPXUUGUOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c18-9-12-8-11-4-3-7-13(11)21-17(12)22-10-16-19-14-5-1-2-6-15(14)20-16/h1-2,5-6,8H,3-4,7,10H2,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 667183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).