ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

C35H34BrN3O4S2 — CID 167174233

About ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 167174233) has the molecular formula C35H34BrN3O4S2 and a molecular weight of 704.71 g/mol. Its IUPAC name is ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 167174233
• Molecular Formula: C35H34BrN3O4S2
• Molecular Weight: 704.71 g/mol
• Exact Mass: 703.12
• IUPAC Name: ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4cc(Br)cs4)CC3)cc2c1C
• InChI: InChI=1S/C35H34BrN3O4S2/c1-3-42-35(41)33-24(2)28-22-27(13-14-31(28)43-33)45-39(16-15-25-9-5-4-6-10-25)30-12-8-7-11-29(30)37-17-19-38(20-18-37)34(40)32-21-26(36)23-44-32/h4-14,21-23H,3,15-20H2,1-2H3
• InChIKey: AMXJYUMJTUMZIZ-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 66.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.71
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
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 ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (CID 167174233) is ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4cc(Br)cs4)CC3)cc2c1C.

What is the InChIKey of ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is AMXJYUMJTUMZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrN3O4S2/c1-3-42-35(41)33-24(2)28-22-27(13-14-31(28)43-33)45-39(16-15-25-9-5-4-6-10-25)30-12-8-7-11-29(30)37-17-19-38(20-18-37)34(40)32-21-26(36)23-44-32/h4-14,21-23H,3,15-20H2,1-2H3.

What are the key properties of ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?

ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 704.71 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).