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

C35H33BrClN3O5S3 — CID 166065093

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccccc3Cl)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C35H33BrClN3O5S3/c1-3-45-35(42)32-23(2)26-22-25(12-13-31(26)47-32)48(43,44)40(16-14-24-8-4-5-9-28(24)37)30-11-7-6-10-29(30)38-17-19-39(20-18-38)34(41)33-27(36)15-21-46-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3
InChIKeyAREGZTSZGIEKBB-UHFFFAOYSA-N
MW787.22 g/mol
LogP8.26
Rot. Bonds10

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065093) has the molecular formula C35H33BrClN3O5S3 and a molecular weight of 787.22 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)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-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166065093
Molecular FormulaC35H33BrClN3O5S3
Molecular Weight787.22 g/mol
Exact Mass785.05
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccccc3Cl)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C35H33BrClN3O5S3/c1-3-45-35(42)32-23(2)26-22-25(12-13-31(26)47-32)48(43,44)40(16-14-24-8-4-5-9-28(24)37)30-11-7-6-10-29(30)38-17-19-39(20-18-38)34(41)33-27(36)15-21-46-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3
InChIKeyAREGZTSZGIEKBB-UHFFFAOYSA-N
XLogP8.26
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.22
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-chlorophenyl)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-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065093) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccccc3Cl)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-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is AREGZTSZGIEKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrClN3O5S3/c1-3-45-35(42)32-23(2)26-22-25(12-13-31(26)47-32)48(43,44)40(16-14-24-8-4-5-9-28(24)37)30-11-7-6-10-29(30)38-17-19-39(20-18-38)34(41)33-27(36)15-21-46-33/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-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 787.22 g/mol, XLogP of 8.26, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).