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

C36H36BrN3O4S2 — CID 167174789

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

ethyl 5-[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 167174789) has the molecular formula C36H36BrN3O4S2 and a molecular weight of 718.74 g/mol. Its IUPAC name is ethyl 5-[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 167174789
• Molecular Formula: C36H36BrN3O4S2
• Molecular Weight: 718.74 g/mol
• Exact Mass: 717.13
• IUPAC Name: ethyl 5-[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)C(C)C3)cc2c1C
• InChI: InChI=1S/C36H36BrN3O4S2/c1-4-43-36(42)33-25(3)28-22-27(14-15-32(28)44-33)46-40(18-16-26-10-6-5-7-11-26)31-13-9-8-12-30(31)38-19-20-39(24(2)23-38)35(41)34-29(37)17-21-45-34/h5-15,17,21-22,24H,4,16,18-20,23H2,1-3H3
• InChIKey: OQKRSMQCOSUFJI-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 66.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.74
LogP ≤ 5	8.85
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-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (CID 167174789) is ethyl 5-[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for ethyl 5-[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)C(C)C3)cc2c1C.

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

The InChIKey is OQKRSMQCOSUFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrN3O4S2/c1-4-43-36(42)33-25(3)28-22-27(14-15-32(28)44-33)46-40(18-16-26-10-6-5-7-11-26)31-13-9-8-12-30(31)38-19-20-39(24(2)23-38)35(41)34-29(37)17-21-45-34/h5-15,17,21-22,24H,4,16,18-20,23H2,1-3H3.

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

ethyl 5-[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 718.74 g/mol, XLogP of 8.85, 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-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).