methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H30N2O6S2 — CID 126125049

About methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126125049) has the molecular formula C31H30N2O6S2 and a molecular weight of 590.72 g/mol. Its IUPAC name is methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126125049
• Molecular Formula: C31H30N2O6S2
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.15
• IUPAC Name: methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)sc2c1CCCC2
• InChI: InChI=1S/C31H30N2O6S2/c1-38-22-16-18-23(19-17-22)41(36,37)33(20-21-10-4-3-5-11-21)26-14-8-6-12-24(26)29(34)32-30-28(31(35)39-2)25-13-7-9-15-27(25)40-30/h3-6,8,10-12,14,16-19H,7,9,13,15,20H2,1-2H3,(H,32,34)
• InChIKey: UFOBNPSJYSNGPS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126125049) is methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)sc2c1CCCC2.

What is the InChIKey of methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UFOBNPSJYSNGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S2/c1-38-22-16-18-23(19-17-22)41(36,37)33(20-21-10-4-3-5-11-21)26-14-8-6-12-24(26)29(34)32-30-28(31(35)39-2)25-13-7-9-15-27(25)40-30/h3-6,8,10-12,14,16-19H,7,9,13,15,20H2,1-2H3,(H,32,34).

What are the key properties of methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126125049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).