2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

C28H24ClN3O2S — CID 3354217

IUPAC2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CNc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C28H24ClN3O2S/c1-34-24-13-7-20(8-14-24)27-15-25(19-5-3-2-4-6-19)26(16-30)28(32-27)35-18-23(33)17-31-22-11-9-21(29)10-12-22/h2-15,23,31,33H,17-18H2,1H3
InChIKeyOUCHJVISJHLGLW-UHFFFAOYSA-N
MW502.04 g/mol
LogP6.51
Rot. Bonds9

About 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3354217) has the molecular formula C28H24ClN3O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3354217
Molecular FormulaC28H24ClN3O2S
Molecular Weight502.04 g/mol
Exact Mass501.13
IUPAC Name2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CNc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C28H24ClN3O2S/c1-34-24-13-7-20(8-14-24)27-15-25(19-5-3-2-4-6-19)26(16-30)28(32-27)35-18-23(33)17-31-22-11-9-21(29)10-12-22/h2-15,23,31,33H,17-18H2,1H3
InChIKeyOUCHJVISJHLGLW-UHFFFAOYSA-N
XLogP6.51
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354094
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352624
2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352499
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064
2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3355899
2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3165607
6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
CID 92905899
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23917269
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 23775235
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 2243219
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 3354217) is 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CNc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is OUCHJVISJHLGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2S/c1-34-24-13-7-20(8-14-24)27-15-25(19-5-3-2-4-6-19)26(16-30)28(32-27)35-18-23(33)17-31-22-11-9-21(29)10-12-22/h2-15,23,31,33H,17-18H2,1H3.
What are the key properties of 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 502.04 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3354217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).