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

C35H33BrN4O7S3 — CID 166065085

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccccc3[N+](=O)[O-])c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C35H33BrN4O7S3/c1-3-47-35(42)32-23(2)26-22-25(12-13-31(26)49-32)50(45,46)39(16-14-24-8-4-5-9-28(24)40(43)44)30-11-7-6-10-29(30)37-17-19-38(20-18-37)34(41)33-27(36)15-21-48-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3
InChIKeyUGBRWJWBVNYXLG-UHFFFAOYSA-N
MW797.78 g/mol
LogP7.52
Rot. Bonds11

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065085) has the molecular formula C35H33BrN4O7S3 and a molecular weight of 797.78 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166065085
Molecular FormulaC35H33BrN4O7S3
Molecular Weight797.78 g/mol
Exact Mass796.07
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccccc3[N+](=O)[O-])c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C35H33BrN4O7S3/c1-3-47-35(42)32-23(2)26-22-25(12-13-31(26)49-32)50(45,46)39(16-14-24-8-4-5-9-28(24)40(43)44)30-11-7-6-10-29(30)37-17-19-38(20-18-37)34(41)33-27(36)15-21-48-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3
InChIKeyUGBRWJWBVNYXLG-UHFFFAOYSA-N
XLogP7.52
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.78
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)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-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065085) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)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-(2-nitrophenyl)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-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccccc3[N+](=O)[O-])c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is UGBRWJWBVNYXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrN4O7S3/c1-3-47-35(42)32-23(2)26-22-25(12-13-31(26)49-32)50(45,46)39(16-14-24-8-4-5-9-28(24)40(43)44)30-11-7-6-10-29(30)37-17-19-38(20-18-37)34(41)33-27(36)15-21-48-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3.
What are the key properties of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 797.78 g/mol, XLogP of 7.52, 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-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).