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

C36H36BrN3O5S3 — CID 166065131

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C36H36BrN3O5S3/c1-3-45-36(42)33-25(2)28-24-27(15-16-32(28)47-33)48(43,44)40(18-9-12-26-10-5-4-6-11-26)31-14-8-7-13-30(31)38-19-21-39(22-20-38)35(41)34-29(37)17-23-46-34/h4-8,10-11,13-17,23-24H,3,9,12,18-22H2,1-2H3
InChIKeyWXKCZVBNPYHRFT-UHFFFAOYSA-N
MW766.81 g/mol
LogP8.00
Rot. Bonds11

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065131) 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]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166065131
Molecular FormulaC36H36BrN3O5S3
Molecular Weight766.81 g/mol
Exact Mass765.10
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C36H36BrN3O5S3/c1-3-45-36(42)33-25(2)28-24-27(15-16-32(28)47-33)48(43,44)40(18-9-12-26-10-5-4-6-11-26)31-14-8-7-13-30(31)38-19-21-39(22-20-38)35(41)34-29(37)17-23-46-34/h4-8,10-11,13-17,23-24H,3,9,12,18-22H2,1-2H3
InChIKeyWXKCZVBNPYHRFT-UHFFFAOYSA-N
XLogP8.00
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 58.00
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]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065131) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)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]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N(CCCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is WXKCZVBNPYHRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrN3O5S3/c1-3-45-36(42)33-25(2)28-24-27(15-16-32(28)47-33)48(43,44)40(18-9-12-26-10-5-4-6-11-26)31-14-8-7-13-30(31)38-19-21-39(22-20-38)35(41)34-29(37)17-23-46-34/h4-8,10-11,13-17,23-24H,3,9,12,18-22H2,1-2H3.
What are the key properties of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 766.81 g/mol, XLogP of 8.00, 11 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]-(3-phenylpropyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).