About 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide
2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide (PubChem CID 171343007) has the molecular formula C28H20F3N3O4S3
and a molecular weight of 615.68 g/mol. Its IUPAC name is 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide.
Molecular Properties
| Compound Name | 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide |
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| PubChem CID | 171343007 |
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| Molecular Formula | C28H20F3N3O4S3 |
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| Molecular Weight | 615.68 g/mol |
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| Exact Mass | 615.06 |
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| IUPAC Name | 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide |
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| SMILES | O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C28H20F3N3O4S3/c29-28(30,31)17-7-9-18(10-8-17)41(37,38)33-24(35)15-40-27-32-25-22(13-14-39-25)26(36)34(27)23-12-11-19(16-5-6-16)20-3-1-2-4-21(20)23/h1-4,7-14,16H,5-6,15H2,(H,33,35) |
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| InChIKey | OPWDYMVQCIGQRX-UHFFFAOYSA-N |
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| XLogP | 6.09 |
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| TPSA | 98.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 615.68 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide?
The IUPAC name of 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide (CID 171343007) is 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide?
The canonical SMILES for 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide is O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide?
The InChIKey is OPWDYMVQCIGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O4S3/c29-28(30,31)17-7-9-18(10-8-17)41(37,38)33-24(35)15-40-27-32-25-22(13-14-39-25)26(36)34(27)23-12-11-19(16-5-6-16)20-3-1-2-4-21(20)23/h1-4,7-14,16H,5-6,15H2,(H,33,35).
What are the key properties of 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide?
2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide has a molecular weight of 615.68 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide is sourced from PubChem (CID 171343007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).