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

C34H32BrN3O4S3 — CID 167174812

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

5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 167174812) has the molecular formula C34H32BrN3O4S3 and a molecular weight of 722.75 g/mol. Its IUPAC name is 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)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-methoxyphenyl)ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid
• PubChem CID: 167174812
• Molecular Formula: C34H32BrN3O4S3
• Molecular Weight: 722.75 g/mol
• Exact Mass: 721.07
• IUPAC Name: 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid
• SMILES: COc1ccc(CCN(Sc2ccc3sc(C(=O)O)c(C)c3c2)c2ccccc2N2CCN(C(=O)c3sccc3Br)CC2)cc1
• InChI: InChI=1S/C34H32BrN3O4S3/c1-22-26-21-25(11-12-30(26)44-31(22)34(40)41)45-38(15-13-23-7-9-24(42-2)10-8-23)29-6-4-3-5-28(29)36-16-18-37(19-17-36)33(39)32-27(35)14-20-43-32/h3-12,14,20-21H,13,15-19H2,1-2H3,(H,40,41)
• InChIKey: GOKRKZROPZUCTG-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.75
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)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-methoxyphenyl)ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid (CID 167174812) is 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid is COc1ccc(CCN(Sc2ccc3sc(C(=O)O)c(C)c3c2)c2ccccc2N2CCN(C(=O)c3sccc3Br)CC2)cc1.

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

The InChIKey is GOKRKZROPZUCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrN3O4S3/c1-22-26-21-25(11-12-30(26)44-31(22)34(40)41)45-38(15-13-23-7-9-24(42-2)10-8-23)29-6-4-3-5-28(29)36-16-18-37(19-17-36)33(39)32-27(35)14-20-43-32/h3-12,14,20-21H,13,15-19H2,1-2H3,(H,40,41).

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

5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 722.75 g/mol, XLogP of 8.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl)ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 167174812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).