About ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 167174249) has the molecular formula C36H33BrF3N3O4S3
and a molecular weight of 804.78 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate |
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| PubChem CID | 167174249 |
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| Molecular Formula | C36H33BrF3N3O4S3 |
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| Molecular Weight | 804.78 g/mol |
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| Exact Mass | 803.08 |
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| IUPAC Name | ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate |
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| SMILES | CCOC(=O)c1sc2ccc(S(=O)N(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C |
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| InChI | InChI=1S/C36H33BrF3N3O4S3/c1-3-47-35(45)32-23(2)27-22-26(12-13-31(27)49-32)50(46)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)15-21-48-33/h4-13,15,21-22H,3,14,16-20H2,1-2H3 |
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| InChIKey | SNQSSBCNTKYUIG-UHFFFAOYSA-N |
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| XLogP | 8.96 |
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| TPSA | 70.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 804.78 |
| LogP ≤ 5 | 8.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfinamoyl]-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]sulfinamoyl]-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]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate (CID 167174249) is ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfinamoyl]-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]sulfinamoyl]-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]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=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]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is SNQSSBCNTKYUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BrF3N3O4S3/c1-3-47-35(45)32-23(2)27-22-26(12-13-31(27)49-32)50(46)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)15-21-48-33/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]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-[4-(trifluoromethyl)phenyl]ethyl]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 804.78 g/mol, XLogP of 8.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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]sulfinamoyl]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 167174249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).