2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile

C30H19ClN2OS — CID 3292425

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccc3ccccc23)nc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H19ClN2OS/c31-23-15-13-22(14-16-23)29(34)19-35-30-27(18-32)26(21-7-2-1-3-8-21)17-28(33-30)25-12-6-10-20-9-4-5-11-24(20)25/h1-17H,19H2
InChIKeyQJMIKHSSJUHYCZ-UHFFFAOYSA-N
MW491.02 g/mol
LogP8.07
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile (PubChem CID 3292425) has the molecular formula C30H19ClN2OS and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile
PubChem CID3292425
Molecular FormulaC30H19ClN2OS
Molecular Weight491.02 g/mol
Exact Mass490.09
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccc3ccccc23)nc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H19ClN2OS/c31-23-15-13-22(14-16-23)29(34)19-35-30-27(18-32)26(21-7-2-1-3-8-21)17-28(33-30)25-12-6-10-20-9-4-5-11-24(20)25/h1-17H,19H2
InChIKeyQJMIKHSSJUHYCZ-UHFFFAOYSA-N
XLogP8.07
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
CID 11134893
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile
CID 155811577
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-tert-butyl-4-phenylpyridine-3-carbonitrile
CID 3769407
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3123147
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693
N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 3132366
2-[[4-(2-chlorophenyl)-6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3131676
2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3125459
N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3901390
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile (CID 3292425) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2cccc3ccccc23)nc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile?
The InChIKey is QJMIKHSSJUHYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN2OS/c31-23-15-13-22(14-16-23)29(34)19-35-30-27(18-32)26(21-7-2-1-3-8-21)17-28(33-30)25-12-6-10-20-9-4-5-11-24(20)25/h1-17H,19H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile has a molecular weight of 491.02 g/mol, XLogP of 8.07, 6 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-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3292425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).