About 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide
2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide (PubChem CID 175269361) has the molecular formula C27H23F3N2O3S3
and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide.
Molecular Properties
| Compound Name | 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide |
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| PubChem CID | 175269361 |
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| Molecular Formula | C27H23F3N2O3S3 |
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| Molecular Weight | 576.69 g/mol |
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| Exact Mass | 576.08 |
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| IUPAC Name | 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide |
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| SMILES | C=CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)CCSc1ncccc1NC(=O)Cc1cc2ccccc2s1 |
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| InChI | InChI=1S/C27H23F3N2O3S3/c1-2-24(19-8-5-9-20(15-19)27(28,29)30)38(34,35)14-13-36-26-22(10-6-12-31-26)32-25(33)17-21-16-18-7-3-4-11-23(18)37-21/h2-12,15-16,24H,1,13-14,17H2,(H,32,33) |
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| InChIKey | FMBODUUGBRXNRK-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 76.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.69 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide (CID 175269361) is 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide is C=CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)CCSc1ncccc1NC(=O)Cc1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide?
The InChIKey is FMBODUUGBRXNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3S3/c1-2-24(19-8-5-9-20(15-19)27(28,29)30)38(34,35)14-13-36-26-22(10-6-12-31-26)32-25(33)17-21-16-18-7-3-4-11-23(18)37-21/h2-12,15-16,24H,1,13-14,17H2,(H,32,33).
What are the key properties of 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide?
2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide has a molecular weight of 576.69 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-N-[2-[2-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]ethylsulfanyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 175269361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).