6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile

C29H26ClN3OS — CID 46890398

IUPAC6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile
SMILESCCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccc(C)cc2)c(-c2ccc(N(C)C)cc2)c1C#N
InChIInChI=1S/C29H26ClN3OS/c1-5-34-29-25(18-31)26(20-10-14-23(15-11-20)33(3)4)28(35-24-16-6-19(2)7-17-24)27(32-29)21-8-12-22(30)13-9-21/h6-17H,5H2,1-4H3
InChIKeyPMBBJBYHJJNBJU-UHFFFAOYSA-N
MW500.07 g/mol
LogP7.86
Rot. Bonds7

About 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile

6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile (PubChem CID 46890398) has the molecular formula C29H26ClN3OS and a molecular weight of 500.07 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile
PubChem CID46890398
Molecular FormulaC29H26ClN3OS
Molecular Weight500.07 g/mol
Exact Mass499.15
IUPAC Name6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile
SMILESCCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccc(C)cc2)c(-c2ccc(N(C)C)cc2)c1C#N
InChIInChI=1S/C29H26ClN3OS/c1-5-34-29-25(18-31)26(20-10-14-23(15-11-20)33(3)4)28(35-24-16-6-19(2)7-17-24)27(32-29)21-8-12-22(30)13-9-21/h6-17H,5H2,1-4H3
InChIKeyPMBBJBYHJJNBJU-UHFFFAOYSA-N
XLogP7.86
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.07
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile (CID 46890398) is 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile is CCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccc(C)cc2)c(-c2ccc(N(C)C)cc2)c1C#N.
What is the InChIKey of 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is PMBBJBYHJJNBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3OS/c1-5-34-29-25(18-31)26(20-10-14-23(15-11-20)33(3)4)28(35-24-16-6-19(2)7-17-24)27(32-29)21-8-12-22(30)13-9-21/h6-17H,5H2,1-4H3.
What are the key properties of 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile?
6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 500.07 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-ethoxy-5-(4-methylphenyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 46890398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).