ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate

C30H27N3O6S — CID 98174698

About ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate

ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate (PubChem CID 98174698) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
• PubChem CID: 98174698
• Molecular Formula: C30H27N3O6S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.16
• IUPAC Name: ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(SCC(=O)c3ccc(OC)cc3)=C(C#N)[C@H]2c2ccco2)cc1
• InChI: InChI=1S/C30H27N3O6S/c1-4-38-30(36)20-7-11-21(12-8-20)33-28(35)26-18(2)32-29(23(16-31)27(26)25-6-5-15-39-25)40-17-24(34)19-9-13-22(37-3)14-10-19/h5-15,27,32H,4,17H2,1-3H3,(H,33,35)/t27-/m0/s1
• InChIKey: MYWHMVMCIVGKHM-MHZLTWQESA-N
• XLogP: 5.42
• TPSA: 130.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate (CID 98174698) is ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(SCC(=O)c3ccc(OC)cc3)=C(C#N)[C@H]2c2ccco2)cc1.

What is the InChIKey of ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate?

The InChIKey is MYWHMVMCIVGKHM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27N3O6S/c1-4-38-30(36)20-7-11-21(12-8-20)33-28(35)26-18(2)32-29(23(16-31)27(26)25-6-5-15-39-25)40-17-24(34)19-9-13-22(37-3)14-10-19/h5-15,27,32H,4,17H2,1-3H3,(H,33,35)/t27-/m0/s1.

What are the key properties of ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate?

ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate has a molecular weight of 557.63 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 98174698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).