2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C23H21ClN2OS — CID 1121582

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1[C@@H]1CC=CCC1)CCC2
InChIInChI=1S/C23H21ClN2OS/c24-17-11-9-15(10-12-17)21(27)14-28-23-19(13-25)22(16-5-2-1-3-6-16)18-7-4-8-20(18)26-23/h1-2,9-12,16H,3-8,14H2/t16-/m1/s1
InChIKeyDVKJGVXAUTXLCI-MRXNPFEDSA-N
MW408.95 g/mol
LogP5.89
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 1121582) has the molecular formula C23H21ClN2OS and a molecular weight of 408.95 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID1121582
Molecular FormulaC23H21ClN2OS
Molecular Weight408.95 g/mol
Exact Mass408.11
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1[C@@H]1CC=CCC1)CCC2
InChIInChI=1S/C23H21ClN2OS/c24-17-11-9-15(10-12-17)21(27)14-28-23-19(13-25)22(16-5-2-1-3-6-16)18-7-4-8-20(18)26-23/h1-2,9-12,16H,3-8,14H2/t16-/m1/s1
InChIKeyDVKJGVXAUTXLCI-MRXNPFEDSA-N
XLogP5.89
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 2881101
4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 7064504
4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 7064503
2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 4550693
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4304195
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23968911
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2268945
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432
2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2257715
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3293142
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate
CID 19059664

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 1121582) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1[C@@H]1CC=CCC1)CCC2.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is DVKJGVXAUTXLCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21ClN2OS/c24-17-11-9-15(10-12-17)21(27)14-28-23-19(13-25)22(16-5-2-1-3-6-16)18-7-4-8-20(18)26-23/h1-2,9-12,16H,3-8,14H2/t16-/m1/s1.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 408.95 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 1121582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).