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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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).