ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C35H34BrN3O6S2 — CID 166065101

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

ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 166065101) has the molecular formula C35H34BrN3O6S2 and a molecular weight of 736.71 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 166065101
• Molecular Formula: C35H34BrN3O6S2
• Molecular Weight: 736.71 g/mol
• Exact Mass: 735.11
• IUPAC Name: ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4ccc(Br)s4)CC3)cc2c1C
• InChI: InChI=1S/C35H34BrN3O6S2/c1-3-44-35(41)33-24(2)27-23-26(13-14-30(27)45-33)47(42,43)39(18-17-25-9-5-4-6-10-25)29-12-8-7-11-28(29)37-19-21-38(22-20-37)34(40)31-15-16-32(36)46-31/h4-16,23H,3,17-22H2,1-2H3
• InChIKey: MIFPHLZBODBQCD-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 100.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.71
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 166065101) is ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4ccc(Br)s4)CC3)cc2c1C.

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

The InChIKey is MIFPHLZBODBQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrN3O6S2/c1-3-44-35(41)33-24(2)27-23-26(13-14-30(27)45-33)47(42,43)39(18-17-25-9-5-4-6-10-25)29-12-8-7-11-28(29)37-19-21-38(22-20-37)34(40)31-15-16-32(36)46-31/h4-16,23H,3,17-22H2,1-2H3.

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

ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 736.71 g/mol, XLogP of 7.14, 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-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 166065101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).