2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C17H16N2S — CID 63538755

IUPAC2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCc1ccc(Sc2nc3c(cc2C#N)CCC3)c(C)c1
InChIInChI=1S/C17H16N2S/c1-11-6-7-16(12(2)8-11)20-17-14(10-18)9-13-4-3-5-15(13)19-17/h6-9H,3-5H2,1-2H3
InChIKeyPDTKQUSSMQKZCC-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.21
Rot. Bonds2

About 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 63538755) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID63538755
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCc1ccc(Sc2nc3c(cc2C#N)CCC3)c(C)c1
InChIInChI=1S/C17H16N2S/c1-11-6-7-16(12(2)8-11)20-17-14(10-18)9-13-4-3-5-15(13)19-17/h6-9H,3-5H2,1-2H3
InChIKeyPDTKQUSSMQKZCC-UHFFFAOYSA-N
XLogP4.21
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylfuran-3-yl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 107780131
2-(2,5-dichlorophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63537445
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5084092
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 62255432
2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60706339
2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60707160
(2R)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 97310540
2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63538609
2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104590888
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104603070
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 62884447
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 63538755) is 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is Cc1ccc(Sc2nc3c(cc2C#N)CCC3)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is PDTKQUSSMQKZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-11-6-7-16(12(2)8-11)20-17-14(10-18)9-13-4-3-5-15(13)19-17/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 63538755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).