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

C33H29BrN4O7S3 — CID 171473646

IUPAC5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccccc3[N+](=O)[O-])c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12
InChIInChI=1S/C33H29BrN4O7S3/c1-21-24-20-23(10-11-29(24)47-30(21)33(40)41)48(44,45)37(14-12-22-6-2-3-7-26(22)38(42)43)28-9-5-4-8-27(28)35-15-17-36(18-16-35)32(39)31-25(34)13-19-46-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,40,41)
InChIKeySUTHFQBZGCSWNP-UHFFFAOYSA-N
MW769.72 g/mol
LogP7.04
Rot. Bonds10

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

5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 171473646) has the molecular formula C33H29BrN4O7S3 and a molecular weight of 769.72 g/mol. Its IUPAC name is 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID171473646
Molecular FormulaC33H29BrN4O7S3
Molecular Weight769.72 g/mol
Exact Mass768.04
IUPAC Name5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccccc3[N+](=O)[O-])c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12
InChIInChI=1S/C33H29BrN4O7S3/c1-21-24-20-23(10-11-29(24)47-30(21)33(40)41)48(44,45)37(14-12-22-6-2-3-7-26(22)38(42)43)28-9-5-4-8-27(28)35-15-17-36(18-16-35)32(39)31-25(34)13-19-46-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,40,41)
InChIKeySUTHFQBZGCSWNP-UHFFFAOYSA-N
XLogP7.04
TPSA141.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.72
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)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-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 171473646) is 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)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-(2-nitrophenyl)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-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(S(=O)(=O)N(CCc3ccccc3[N+](=O)[O-])c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12.
What is the InChIKey of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is SUTHFQBZGCSWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrN4O7S3/c1-21-24-20-23(10-11-29(24)47-30(21)33(40)41)48(44,45)37(14-12-22-6-2-3-7-26(22)38(42)43)28-9-5-4-8-27(28)35-15-17-36(18-16-35)32(39)31-25(34)13-19-46-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,40,41).
What are the key properties of 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid?
5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 769.72 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 171473646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).