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

C29H22Cl3N3O3S — CID 4210865

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

benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4210865) has the molecular formula C29H22Cl3N3O3S and a molecular weight of 598.94 g/mol. Its IUPAC name is benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 4210865
• Molecular Formula: C29H22Cl3N3O3S
• Molecular Weight: 598.94 g/mol
• Exact Mass: 597.04
• IUPAC Name: benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)C(C#N)=C(SCC(=O)Nc2ccc(Cl)c(Cl)c2)N1
• InChI: InChI=1S/C29H22Cl3N3O3S/c1-17-26(29(37)38-15-18-5-3-2-4-6-18)27(19-7-9-20(30)10-8-19)22(14-33)28(34-17)39-16-25(36)35-21-11-12-23(31)24(32)13-21/h2-13,27,34H,15-16H2,1H3,(H,35,36)
• InChIKey: UOXZOKCTFGTKQT-UHFFFAOYSA-N
• XLogP: 7.46
• 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	598.94
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 4210865) is benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)C(C#N)=C(SCC(=O)Nc2ccc(Cl)c(Cl)c2)N1.

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

The InChIKey is UOXZOKCTFGTKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl3N3O3S/c1-17-26(29(37)38-15-18-5-3-2-4-6-18)27(19-7-9-20(30)10-8-19)22(14-33)28(34-17)39-16-25(36)35-21-11-12-23(31)24(32)13-21/h2-13,27,34H,15-16H2,1H3,(H,35,36).

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

benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 598.94 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4210865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).