4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide

C29H23Cl2N3O2S — CID 3120926

IUPAC4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2Cl)C(C#N)=C(SCC(=O)c2ccc(C)cc2)N1
InChIInChI=1S/C29H23Cl2N3O2S/c1-17-7-9-19(10-8-17)25(35)16-37-29-23(15-32)27(22-5-3-4-6-24(22)31)26(18(2)33-29)28(36)34-21-13-11-20(30)12-14-21/h3-14,27,33H,16H2,1-2H3,(H,34,36)
InChIKeyQKZAMZQQQAUSAU-UHFFFAOYSA-N
MW548.50 g/mol
LogP7.25
Rot. Bonds7

About 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide

4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 3120926) has the molecular formula C29H23Cl2N3O2S and a molecular weight of 548.50 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
PubChem CID3120926
Molecular FormulaC29H23Cl2N3O2S
Molecular Weight548.50 g/mol
Exact Mass547.09
IUPAC Name4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2Cl)C(C#N)=C(SCC(=O)c2ccc(C)cc2)N1
InChIInChI=1S/C29H23Cl2N3O2S/c1-17-7-9-19(10-8-17)25(35)16-37-29-23(15-32)27(22-5-3-4-6-24(22)31)26(18(2)33-29)28(36)34-21-13-11-20(30)12-14-21/h3-14,27,33H,16H2,1-2H3,(H,34,36)
InChIKeyQKZAMZQQQAUSAU-UHFFFAOYSA-N
XLogP7.25
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (CID 3120926) is 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2Cl)C(C#N)=C(SCC(=O)c2ccc(C)cc2)N1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is QKZAMZQQQAUSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O2S/c1-17-7-9-19(10-8-17)25(35)16-37-29-23(15-32)27(22-5-3-4-6-24(22)31)26(18(2)33-29)28(36)34-21-13-11-20(30)12-14-21/h3-14,27,33H,16H2,1-2H3,(H,34,36).
What are the key properties of 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?
4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 548.50 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 3120926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).