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

C31H30N4O5S — CID 98360921

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

methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate (PubChem CID 98360921) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
• PubChem CID: 98360921
• Molecular Formula: C31H30N4O5S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.19
• IUPAC Name: methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C(C#N)[C@H]1c1ccco1
• InChI: InChI=1S/C31H30N4O5S/c1-17-13-18(2)28(19(3)14-17)35-25(36)16-41-30-22(15-32)27(24-11-8-12-40-24)26(20(4)33-30)29(37)34-23-10-7-6-9-21(23)31(38)39-5/h6-14,27,33H,16H2,1-5H3,(H,34,37)(H,35,36)/t27-/m0/s1
• InChIKey: VUUMJBRQLLQFBQ-MHZLTWQESA-N
• XLogP: 5.70
• TPSA: 133.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate (CID 98360921) is methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C(C#N)[C@H]1c1ccco1.

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

The InChIKey is VUUMJBRQLLQFBQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-17-13-18(2)28(19(3)14-17)35-25(36)16-41-30-22(15-32)27(24-11-8-12-40-24)26(20(4)33-30)29(37)34-23-10-7-6-9-21(23)31(38)39-5/h6-14,27,33H,16H2,1-5H3,(H,34,37)(H,35,36)/t27-/m0/s1.

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

methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate has a molecular weight of 570.67 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 98360921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).