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

C30H28N2O5S2 — CID 126125380

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

methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126125380) has the molecular formula C30H28N2O5S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126125380
• Molecular Formula: C30H28N2O5S2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.14
• IUPAC Name: methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C30H28N2O5S2/c1-37-30(34)27-24-17-9-11-19-26(24)38-29(27)31-28(33)23-16-8-10-18-25(23)32(20-21-12-4-2-5-13-21)39(35,36)22-14-6-3-7-15-22/h2-8,10,12-16,18H,9,11,17,19-20H2,1H3,(H,31,33)
• InChIKey: PJHXGXSFNFUBOV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126125380) is methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)sc2c1CCCC2.

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

The InChIKey is PJHXGXSFNFUBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5S2/c1-37-30(34)27-24-17-9-11-19-26(24)38-29(27)31-28(33)23-16-8-10-18-25(23)32(20-21-12-4-2-5-13-21)39(35,36)22-14-6-3-7-15-22/h2-8,10,12-16,18H,9,11,17,19-20H2,1H3,(H,31,33).

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

methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126125380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).