5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid

C33H29BrN4O7S3 — CID 171473646

About 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid

5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 171473646) has the molecular formula C33H29BrN4O7S3 and a molecular weight of 769.72 g/mol. Its IUPAC name is 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
• PubChem CID: 171473646
• Molecular Formula: C33H29BrN4O7S3
• Molecular Weight: 769.72 g/mol
• Exact Mass: 768.04
• IUPAC Name: 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccccc3[N+](=O)[O-])c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12
• InChI: InChI=1S/C33H29BrN4O7S3/c1-21-24-20-23(10-11-29(24)47-30(21)33(40)41)48(44,45)37(14-12-22-6-2-3-7-26(22)38(42)43)28-9-5-4-8-27(28)35-15-17-36(18-16-35)32(39)31-25(34)13-19-46-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,40,41)
• InChIKey: SUTHFQBZGCSWNP-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 141.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.72
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 171473646) is 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccccc3[N+](=O)[O-])c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12.

What is the InChIKey of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?

The InChIKey is SUTHFQBZGCSWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrN4O7S3/c1-21-24-20-23(10-11-29(24)47-30(21)33(40)41)48(44,45)37(14-12-22-6-2-3-7-26(22)38(42)43)28-9-5-4-8-27(28)35-15-17-36(18-16-35)32(39)31-25(34)13-19-46-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,40,41).

What are the key properties of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?

5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 769.72 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 171473646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).