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

C33H29BrClN3O5S3 — CID 167174265

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

5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 167174265) has the molecular formula C33H29BrClN3O5S3 and a molecular weight of 759.17 g/mol. Its IUPAC name is 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)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-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
• PubChem CID: 167174265
• Molecular Formula: C33H29BrClN3O5S3
• Molecular Weight: 759.17 g/mol
• Exact Mass: 757.01
• IUPAC Name: 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccc(Cl)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12
• InChI: InChI=1S/C33H29BrClN3O5S3/c1-21-25-20-24(10-11-29(25)45-30(21)33(40)41)46(42,43)38(14-12-22-6-8-23(35)9-7-22)28-5-3-2-4-27(28)36-15-17-37(18-16-36)32(39)31-26(34)13-19-44-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,40,41)
• InChIKey: XAQVSEDPGDOBKV-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.17
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)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-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 167174265) is 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccc(Cl)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12.

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

The InChIKey is XAQVSEDPGDOBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrClN3O5S3/c1-21-25-20-24(10-11-29(25)45-30(21)33(40)41)46(42,43)38(14-12-22-6-8-23(35)9-7-22)28-5-3-2-4-27(28)36-15-17-37(18-16-36)32(39)31-26(34)13-19-44-31/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-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?

5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 759.17 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 167174265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).