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

C37H36BrN3O7S3 — CID 166065152

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065152) has the molecular formula C37H36BrN3O7S3 and a molecular weight of 810.81 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
• PubChem CID: 166065152
• Molecular Formula: C37H36BrN3O7S3
• Molecular Weight: 810.81 g/mol
• Exact Mass: 809.09
• IUPAC Name: ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C(=O)OC)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
• InChI: InChI=1S/C37H36BrN3O7S3/c1-4-48-37(44)33-24(2)28-23-27(13-14-32(28)50-33)51(45,46)41(17-15-25-9-11-26(12-10-25)36(43)47-3)31-8-6-5-7-30(31)39-18-20-40(21-19-39)35(42)34-29(38)16-22-49-34/h5-14,16,22-23H,4,15,17-21H2,1-3H3
• InChIKey: LHAFKRQLCMZCCY-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 113.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.81
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065152) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C(=O)OC)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.

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

The InChIKey is LHAFKRQLCMZCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36BrN3O7S3/c1-4-48-37(44)33-24(2)28-23-27(13-14-32(28)50-33)51(45,46)41(17-15-25-9-11-26(12-10-25)36(43)47-3)31-8-6-5-7-30(31)39-18-20-40(21-19-39)35(42)34-29(38)16-22-49-34/h5-14,16,22-23H,4,15,17-21H2,1-3H3.

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 810.81 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).