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

C29H24ClFN4O3S — CID 98349721

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

(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98349721) has the molecular formula C29H24ClFN4O3S and a molecular weight of 563.05 g/mol. Its IUPAC name is (4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98349721
• Molecular Formula: C29H24ClFN4O3S
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.12
• IUPAC Name: (4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=C(C#N)[C@@H]1c1ccccc1F
• InChI: InChI=1S/C29H24ClFN4O3S/c1-17-26(28(37)35-23-13-7-8-14-24(23)38-2)27(18-9-3-5-11-21(18)31)19(15-32)29(33-17)39-16-25(36)34-22-12-6-4-10-20(22)30/h3-14,27,33H,16H2,1-2H3,(H,34,36)(H,35,37)/t27-/m0/s1
• InChIKey: KTNVQTXINOLJTQ-MHZLTWQESA-N
• XLogP: 6.19
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 98349721) is (4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=C(C#N)[C@@H]1c1ccccc1F.

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

The InChIKey is KTNVQTXINOLJTQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24ClFN4O3S/c1-17-26(28(37)35-23-13-7-8-14-24(23)38-2)27(18-9-3-5-11-21(18)31)19(15-32)29(33-17)39-16-25(36)34-22-12-6-4-10-20(22)30/h3-14,27,33H,16H2,1-2H3,(H,34,36)(H,35,37)/t27-/m0/s1.

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

(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 563.05 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98349721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).