6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

C30H27ClN4O3S — CID 5244436

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

6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 5244436) has the molecular formula C30H27ClN4O3S and a molecular weight of 559.09 g/mol. Its IUPAC name is 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 5244436
• Molecular Formula: C30H27ClN4O3S
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.15
• IUPAC Name: 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CCOc1ccccc1C1C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2)NC(C)=C1C(=O)Nc1ccccc1
• InChI: InChI=1S/C30H27ClN4O3S/c1-3-38-25-15-8-7-14-23(25)28-24(17-32)30(39-18-26(36)34-22-13-9-10-20(31)16-22)33-19(2)27(28)29(37)35-21-11-5-4-6-12-21/h4-16,28,33H,3,18H2,1-2H3,(H,34,36)(H,35,37)
• InChIKey: AVADHHDQOVNQDZ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 5244436) is 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CCOc1ccccc1C1C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2)NC(C)=C1C(=O)Nc1ccccc1.

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

The InChIKey is AVADHHDQOVNQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O3S/c1-3-38-25-15-8-7-14-23(25)28-24(17-32)30(39-18-26(36)34-22-13-9-10-20(31)16-22)33-19(2)27(28)29(37)35-21-11-5-4-6-12-21/h4-16,28,33H,3,18H2,1-2H3,(H,34,36)(H,35,37).

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

6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 559.09 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 5244436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).