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

C36H33BrF3N3O5S3 — CID 166065091

IUPACethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C36H33BrF3N3O5S3/c1-3-48-35(45)32-23(2)27-22-26(12-13-31(27)50-32)51(46,47)43(16-14-24-8-10-25(11-9-24)36(38,39)40)30-7-5-4-6-29(30)41-17-19-42(20-18-41)34(44)33-28(37)15-21-49-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3
InChIKeyNPAWTCZKFCQKSH-UHFFFAOYSA-N
MW820.77 g/mol
LogP8.63
Rot. Bonds10

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

ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166065091) has the molecular formula C36H33BrF3N3O5S3 and a molecular weight of 820.77 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166065091
Molecular FormulaC36H33BrF3N3O5S3
Molecular Weight820.77 g/mol
Exact Mass819.07
IUPAC Nameethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C36H33BrF3N3O5S3/c1-3-48-35(45)32-23(2)27-22-26(12-13-31(27)50-32)51(46,47)43(16-14-24-8-10-25(11-9-24)36(38,39)40)30-7-5-4-6-29(30)41-17-19-42(20-18-41)34(44)33-28(37)15-21-49-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3
InChIKeyNPAWTCZKFCQKSH-UHFFFAOYSA-N
XLogP8.63
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.77
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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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-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 166065091) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C(F)(F)F)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-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is NPAWTCZKFCQKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BrF3N3O5S3/c1-3-48-35(45)32-23(2)27-22-26(12-13-31(27)50-32)51(46,47)43(16-14-24-8-10-25(11-9-24)36(38,39)40)30-7-5-4-6-29(30)41-17-19-42(20-18-41)34(44)33-28(37)15-21-49-33/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-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 820.77 g/mol, XLogP of 8.63, 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-(trifluoromethyl)phenyl]ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166065091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).