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

C30H27ClN4O6S — CID 98319728

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

ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate (PubChem CID 98319728) has the molecular formula C30H27ClN4O6S and a molecular weight of 607.09 g/mol. Its IUPAC name is ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
• PubChem CID: 98319728
• Molecular Formula: C30H27ClN4O6S
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.13
• IUPAC Name: ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(SCC(=O)Nc3cc(Cl)ccc3OC)=C(C#N)[C@H]2c2ccco2)cc1
• InChI: InChI=1S/C30H27ClN4O6S/c1-4-40-30(38)18-7-10-20(11-8-18)34-28(37)26-17(2)33-29(21(15-32)27(26)24-6-5-13-41-24)42-16-25(36)35-22-14-19(31)9-12-23(22)39-3/h5-14,27,33H,4,16H2,1-3H3,(H,34,37)(H,35,36)/t27-/m0/s1
• InChIKey: GFSINWRALIMWGU-MHZLTWQESA-N
• XLogP: 5.82
• TPSA: 142.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate (CID 98319728) is ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(SCC(=O)Nc3cc(Cl)ccc3OC)=C(C#N)[C@H]2c2ccco2)cc1.

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

The InChIKey is GFSINWRALIMWGU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27ClN4O6S/c1-4-40-30(38)18-7-10-20(11-8-18)34-28(37)26-17(2)33-29(21(15-32)27(26)24-6-5-13-41-24)42-16-25(36)35-22-14-19(31)9-12-23(22)39-3/h5-14,27,33H,4,16H2,1-3H3,(H,34,37)(H,35,36)/t27-/m0/s1.

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

ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate has a molecular weight of 607.09 g/mol, XLogP of 5.82, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 98319728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).