5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid

C34H29BrF3N3O3S3 — CID 167174565

About 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid

5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 167174565) has the molecular formula C34H29BrF3N3O3S3 and a molecular weight of 760.72 g/mol. Its IUPAC name is 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid
• PubChem CID: 167174565
• Molecular Formula: C34H29BrF3N3O3S3
• Molecular Weight: 760.72 g/mol
• Exact Mass: 759.05
• IUPAC Name: 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)sc2ccc(SN(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12
• InChI: InChI=1S/C34H29BrF3N3O3S3/c1-21-25-20-24(10-11-29(25)46-30(21)33(43)44)47-41(14-12-22-6-8-23(9-7-22)34(36,37)38)28-5-3-2-4-27(28)39-15-17-40(18-16-39)32(42)31-26(35)13-19-45-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,43,44)
• InChIKey: OTUXKDGNSYAZRK-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.72
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_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]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid (CID 167174565) is 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(SN(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12.

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

The InChIKey is OTUXKDGNSYAZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrF3N3O3S3/c1-21-25-20-24(10-11-29(25)46-30(21)33(43)44)47-41(14-12-22-6-8-23(9-7-22)34(36,37)38)28-5-3-2-4-27(28)39-15-17-40(18-16-39)32(42)31-26(35)13-19-45-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,43,44).

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

5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 760.72 g/mol, XLogP of 9.47, 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]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 167174565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).