benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate

C31H28ClN3O3S — CID 98220798

About benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate

benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98220798) has the molecular formula C31H28ClN3O3S and a molecular weight of 558.10 g/mol. Its IUPAC name is benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98220798
• Molecular Formula: C31H28ClN3O3S
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.15
• IUPAC Name: benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2c(C)cccc2C)N1
• InChI: InChI=1S/C31H28ClN3O3S/c1-19-10-9-11-20(2)29(19)35-26(36)18-39-30-24(16-33)28(23-14-7-8-15-25(23)32)27(21(3)34-30)31(37)38-17-22-12-5-4-6-13-22/h4-15,28,34H,17-18H2,1-3H3,(H,35,36)/t28-/m1/s1
• InChIKey: LVDQYRBYLNIZMN-MUUNZHRXSA-N
• XLogP: 6.77
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 98220798) is benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2c(C)cccc2C)N1.

What is the InChIKey of benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is LVDQYRBYLNIZMN-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H28ClN3O3S/c1-19-10-9-11-20(2)29(19)35-26(36)18-39-30-24(16-33)28(23-14-7-8-15-25(23)32)27(21(3)34-30)31(37)38-17-22-12-5-4-6-13-22/h4-15,28,34H,17-18H2,1-3H3,(H,35,36)/t28-/m1/s1.

What are the key properties of benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?

benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 558.10 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98220798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).