ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate

C31H33Cl2N3O6S2 — CID 137390246

About ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate

ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 137390246) has the molecular formula C31H33Cl2N3O6S2 and a molecular weight of 678.66 g/mol. Its IUPAC name is ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 137390246
• Molecular Formula: C31H33Cl2N3O6S2
• Molecular Weight: 678.66 g/mol
• Exact Mass: 677.12
• IUPAC Name: ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCCC3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C31H33Cl2N3O6S2/c1-3-42-31(39)26-15-13-19(43-26)17-34-29(37)27-20-8-4-5-9-21(20)30(38)36(28(27)22-14-12-18(32)16-23(22)33)25-11-7-6-10-24(25)35-44(2,40)41/h4-5,8-9,12-16,24-25,27-28,35H,3,6-7,10-11,17H2,1-2H3,(H,34,37)/t24?,25-,27+,28-/m0/s1
• InChIKey: KWDLAXPEXZYEAN-LHPPYQCBSA-N
• XLogP: 5.69
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate (CID 137390246) is ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCCC3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)s1.

What is the InChIKey of ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is KWDLAXPEXZYEAN-LHPPYQCBSA-N. The full InChI is InChI=1S/C31H33Cl2N3O6S2/c1-3-42-31(39)26-15-13-19(43-26)17-34-29(37)27-20-8-4-5-9-21(20)30(38)36(28(27)22-14-12-18(32)16-23(22)33)25-11-7-6-10-24(25)35-44(2,40)41/h4-5,8-9,12-16,24-25,27-28,35H,3,6-7,10-11,17H2,1-2H3,(H,34,37)/t24?,25-,27+,28-/m0/s1.

What are the key properties of ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate?

ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 678.66 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 137390246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).