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

C33H32BrN3O5S4 — CID 166065098

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3cccs3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C33H32BrN3O5S4/c1-3-42-33(39)30-22(2)25-21-24(10-11-29(25)45-30)46(40,41)37(14-12-23-7-6-19-43-23)28-9-5-4-8-27(28)35-15-17-36(18-16-35)32(38)31-26(34)13-20-44-31/h4-11,13,19-21H,3,12,14-18H2,1-2H3
InChIKeyFQHRSWKJOFKCBS-UHFFFAOYSA-N
MW758.81 g/mol
LogP7.67
Rot. Bonds10

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065098) has the molecular formula C33H32BrN3O5S4 and a molecular weight of 758.81 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166065098
Molecular FormulaC33H32BrN3O5S4
Molecular Weight758.81 g/mol
Exact Mass757.04
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3cccs3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C33H32BrN3O5S4/c1-3-42-33(39)30-22(2)25-21-24(10-11-29(25)45-30)46(40,41)37(14-12-23-7-6-19-43-23)28-9-5-4-8-27(28)35-15-17-36(18-16-35)32(38)31-26(34)13-20-44-31/h4-11,13,19-21H,3,12,14-18H2,1-2H3
InChIKeyFQHRSWKJOFKCBS-UHFFFAOYSA-N
XLogP7.67
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.81
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065098) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)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-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3cccs3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is FQHRSWKJOFKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrN3O5S4/c1-3-42-33(39)30-22(2)25-21-24(10-11-29(25)45-30)46(40,41)37(14-12-23-7-6-19-43-23)28-9-5-4-8-27(28)35-15-17-36(18-16-35)32(38)31-26(34)13-20-44-31/h4-11,13,19-21H,3,12,14-18H2,1-2H3.
What are the key properties of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 758.81 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 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-thiophen-2-ylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).