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

C29H24Cl2N4O2S — CID 23938715

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

4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 23938715) has the molecular formula C29H24Cl2N4O2S and a molecular weight of 563.51 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 23938715
• Molecular Formula: C29H24Cl2N4O2S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.10
• IUPAC Name: 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1
• InChI: InChI=1S/C29H24Cl2N4O2S/c1-17-7-3-6-10-24(17)35-25(36)16-38-29-22(15-32)27(21-8-4-5-9-23(21)31)26(18(2)33-29)28(37)34-20-13-11-19(30)12-14-20/h3-14,27,33H,16H2,1-2H3,(H,34,37)(H,35,36)
• InChIKey: PMNBWAYWEGUZSX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (CID 23938715) is 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-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-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1.

What is the InChIKey of 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is PMNBWAYWEGUZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O2S/c1-17-7-3-6-10-24(17)35-25(36)16-38-29-22(15-32)27(21-8-4-5-9-23(21)31)26(18(2)33-29)28(37)34-20-13-11-19(30)12-14-20/h3-14,27,33H,16H2,1-2H3,(H,34,37)(H,35,36).

What are the key properties of 4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?

4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 563.51 g/mol, XLogP of 7.01, 7 rotatable bonds, 3 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-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23938715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).