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

C35H40BrN3O5S3 — CID 166065092

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCC3CCCCC3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C35H40BrN3O5S3/c1-3-44-35(41)32-24(2)27-23-26(13-14-31(27)46-32)47(42,43)39(17-15-25-9-5-4-6-10-25)30-12-8-7-11-29(30)37-18-20-38(21-19-37)34(40)33-28(36)16-22-45-33/h7-8,11-14,16,22-23,25H,3-6,9-10,15,17-21H2,1-2H3
InChIKeyYCJGSBHVEJUGLO-UHFFFAOYSA-N
MW758.83 g/mol
LogP8.34
Rot. Bonds10

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065092) has the molecular formula C35H40BrN3O5S3 and a molecular weight of 758.83 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166065092
Molecular FormulaC35H40BrN3O5S3
Molecular Weight758.83 g/mol
Exact Mass757.13
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCC3CCCCC3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C35H40BrN3O5S3/c1-3-44-35(41)32-24(2)27-23-26(13-14-31(27)46-32)47(42,43)39(17-15-25-9-5-4-6-10-25)30-12-8-7-11-29(30)37-18-20-38(21-19-37)34(40)33-28(36)16-22-45-33/h7-8,11-14,16,22-23,25H,3-6,9-10,15,17-21H2,1-2H3
InChIKeyYCJGSBHVEJUGLO-UHFFFAOYSA-N
XLogP8.34
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.83
LogP ≤ 58.34
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-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065092) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)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-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N(CCC3CCCCC3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is YCJGSBHVEJUGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40BrN3O5S3/c1-3-44-35(41)32-24(2)27-23-26(13-14-31(27)46-32)47(42,43)39(17-15-25-9-5-4-6-10-25)30-12-8-7-11-29(30)37-18-20-38(21-19-37)34(40)33-28(36)16-22-45-33/h7-8,11-14,16,22-23,25H,3-6,9-10,15,17-21H2,1-2H3.
What are the key properties of ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 758.83 g/mol, XLogP of 8.34, 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-cyclohexylethyl)sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).