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

C30H25Cl2N3O3S — CID 98220812

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

benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98220812) has the molecular formula C30H25Cl2N3O3S and a molecular weight of 578.52 g/mol. Its IUPAC name is benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98220812
• Molecular Formula: C30H25Cl2N3O3S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 577.10
• IUPAC Name: benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2C)N1
• InChI: InChI=1S/C30H25Cl2N3O3S/c1-18-24(32)9-6-10-25(18)35-26(36)17-39-29-23(15-33)28(21-11-13-22(31)14-12-21)27(19(2)34-29)30(37)38-16-20-7-4-3-5-8-20/h3-14,28,34H,16-17H2,1-2H3,(H,35,36)/t28-/m0/s1
• InChIKey: TZBATZATDOZWFX-NDEPHWFRSA-N
• XLogP: 7.11
• 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	578.52
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 98220812) is benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2C)N1.

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

The InChIKey is TZBATZATDOZWFX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3S/c1-18-24(32)9-6-10-25(18)35-26(36)17-39-29-23(15-33)28(21-11-13-22(31)14-12-21)27(19(2)34-29)30(37)38-16-20-7-4-3-5-8-20/h3-14,28,34H,16-17H2,1-2H3,(H,35,36)/t28-/m0/s1.

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

benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 578.52 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98220812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).