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

C30H26ClN3O3S — CID 98220850

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

benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98220850) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98220850
• Molecular Formula: C30H26ClN3O3S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.14
• IUPAC Name: benzyl (4S)-6-[2-(benzylamino)-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)NCc2ccccc2)N1
• InChI: InChI=1S/C30H26ClN3O3S/c1-20-27(30(36)37-18-22-10-6-3-7-11-22)28(23-12-14-24(31)15-13-23)25(16-32)29(34-20)38-19-26(35)33-17-21-8-4-2-5-9-21/h2-15,28,34H,17-19H2,1H3,(H,33,35)/t28-/m1/s1
• InChIKey: CTPFRYITKHHXKG-MUUNZHRXSA-N
• XLogP: 5.83
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 98220850) is benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for benzyl (4S)-6-[2-(benzylamino)-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)NCc2ccccc2)N1.

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

The InChIKey is CTPFRYITKHHXKG-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H26ClN3O3S/c1-20-27(30(36)37-18-22-10-6-3-7-11-22)28(23-12-14-24(31)15-13-23)25(16-32)29(34-20)38-19-26(35)33-17-21-8-4-2-5-9-21/h2-15,28,34H,17-19H2,1H3,(H,33,35)/t28-/m1/s1.

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

benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 544.08 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98220850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).