5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid

C34H29BrF3N3O5S3 — CID 167174563

IUPAC5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12
InChIInChI=1S/C34H29BrF3N3O5S3/c1-21-25-20-24(10-11-29(25)48-30(21)33(43)44)49(45,46)41(14-12-22-6-8-23(9-7-22)34(36,37)38)28-5-3-2-4-27(28)39-15-17-40(18-16-39)32(42)31-26(35)13-19-47-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,43,44)
InChIKeyGEOIEZHAJLRONQ-UHFFFAOYSA-N
MW792.72 g/mol
LogP8.15
Rot. Bonds9

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

5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 167174563) has the molecular formula C34H29BrF3N3O5S3 and a molecular weight of 792.72 g/mol. Its IUPAC name is 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID167174563
Molecular FormulaC34H29BrF3N3O5S3
Molecular Weight792.72 g/mol
Exact Mass791.04
IUPAC Name5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12
InChIInChI=1S/C34H29BrF3N3O5S3/c1-21-25-20-24(10-11-29(25)48-30(21)33(43)44)49(45,46)41(14-12-22-6-8-23(9-7-22)34(36,37)38)28-5-3-2-4-27(28)39-15-17-40(18-16-39)32(42)31-26(35)13-19-47-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,43,44)
InChIKeyGEOIEZHAJLRONQ-UHFFFAOYSA-N
XLogP8.15
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.72
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 167174563) is 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12.
What is the InChIKey of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is GEOIEZHAJLRONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrF3N3O5S3/c1-21-25-20-24(10-11-29(25)48-30(21)33(43)44)49(45,46)41(14-12-22-6-8-23(9-7-22)34(36,37)38)28-5-3-2-4-27(28)39-15-17-40(18-16-39)32(42)31-26(35)13-19-47-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,43,44).
What are the key properties of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?
5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 792.72 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 167174563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).