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

C36H36BrN3O5S3 — CID 166065079

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C36H36BrN3O5S3/c1-4-45-36(42)33-25(3)28-23-27(13-14-32(28)47-33)48(43,44)40(17-15-26-11-9-24(2)10-12-26)31-8-6-5-7-30(31)38-18-20-39(21-19-38)35(41)34-29(37)16-22-46-34/h5-14,16,22-23H,4,15,17-21H2,1-3H3
InChIKeyVJPYXHQTCIBXFZ-UHFFFAOYSA-N
MW766.81 g/mol
LogP7.92
Rot. Bonds10

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065079) has the molecular formula C36H36BrN3O5S3 and a molecular weight of 766.81 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166065079
Molecular FormulaC36H36BrN3O5S3
Molecular Weight766.81 g/mol
Exact Mass765.10
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C36H36BrN3O5S3/c1-4-45-36(42)33-25(3)28-23-27(13-14-32(28)47-33)48(43,44)40(17-15-26-11-9-24(2)10-12-26)31-8-6-5-7-30(31)38-18-20-39(21-19-38)35(41)34-29(37)16-22-46-34/h5-14,16,22-23H,4,15,17-21H2,1-3H3
InChIKeyVJPYXHQTCIBXFZ-UHFFFAOYSA-N
XLogP7.92
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate 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 ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)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-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065079) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is VJPYXHQTCIBXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrN3O5S3/c1-4-45-36(42)33-25(3)28-23-27(13-14-32(28)47-33)48(43,44)40(17-15-26-11-9-24(2)10-12-26)31-8-6-5-7-30(31)38-18-20-39(21-19-38)35(41)34-29(37)16-22-46-34/h5-14,16,22-23H,4,15,17-21H2,1-3H3.
What are the key properties of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 766.81 g/mol, XLogP of 7.92, 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-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).