methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

C42H40N2O8S2 — CID 158959290

About methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (PubChem CID 158959290) has the molecular formula C42H40N2O8S2 and a molecular weight of 764.92 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• PubChem CID: 158959290
• Molecular Formula: C42H40N2O8S2
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.22
• IUPAC Name: methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• SMILES: COC(=O)c1ccc(CCc2ccc(NC(=O)c3c(CC(=O)c4cccc(S(=O)(=O)N(C)c5ccc(C(=O)OC)cc5)c4)sc4c3CCCC4)cc2)cc1
• InChI: InChI=1S/C42H40N2O8S2/c1-44(33-23-19-30(20-24-33)42(48)52-3)54(49,50)34-8-6-7-31(25-34)36(45)26-38-39(35-9-4-5-10-37(35)53-38)40(46)43-32-21-15-28(16-22-32)12-11-27-13-17-29(18-14-27)41(47)51-2/h6-8,13-25H,4-5,9-12,26H2,1-3H3,(H,43,46)
• InChIKey: JMKJMSNWYLQOQE-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (CID 158959290) is methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is COC(=O)c1ccc(CCc2ccc(NC(=O)c3c(CC(=O)c4cccc(S(=O)(=O)N(C)c5ccc(C(=O)OC)cc5)c4)sc4c3CCCC4)cc2)cc1.

What is the InChIKey of methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The InChIKey is JMKJMSNWYLQOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O8S2/c1-44(33-23-19-30(20-24-33)42(48)52-3)54(49,50)34-8-6-7-31(25-34)36(45)26-38-39(35-9-4-5-10-37(35)53-38)40(46)43-32-21-15-28(16-22-32)12-11-27-13-17-29(18-14-27)41(47)51-2/h6-8,13-25H,4-5,9-12,26H2,1-3H3,(H,43,46).

What are the key properties of methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate has a molecular weight of 764.92 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 158959290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).