About S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate
S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate (PubChem CID 87542352) has the molecular formula C25H22FN5O4S2
and a molecular weight of 539.61 g/mol. Its IUPAC name is S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate.
Molecular Properties
| Compound Name | S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate |
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| PubChem CID | 87542352 |
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| Molecular Formula | C25H22FN5O4S2 |
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| Molecular Weight | 539.61 g/mol |
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| Exact Mass | 539.11 |
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| IUPAC Name | S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate |
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| SMILES | CCN(C)C(=O)c1cc2ncnc(Oc3ccc(NC(=O)NSC(=O)Cc4ccccc4)cc3F)c2s1 |
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| InChI | InChI=1S/C25H22FN5O4S2/c1-3-31(2)24(33)20-13-18-22(36-20)23(28-14-27-18)35-19-10-9-16(12-17(19)26)29-25(34)30-37-21(32)11-15-7-5-4-6-8-15/h4-10,12-14H,3,11H2,1-2H3,(H2,29,30,34) |
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| InChIKey | BKQCARQCMUSRHW-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 113.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.61 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate?
The IUPAC name of S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate (CID 87542352) is S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate.
What is the SMILES notation for S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate?
The canonical SMILES for S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate is CCN(C)C(=O)c1cc2ncnc(Oc3ccc(NC(=O)NSC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate?
The InChIKey is BKQCARQCMUSRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S2/c1-3-31(2)24(33)20-13-18-22(36-20)23(28-14-27-18)35-19-10-9-16(12-17(19)26)29-25(34)30-37-21(32)11-15-7-5-4-6-8-15/h4-10,12-14H,3,11H2,1-2H3,(H2,29,30,34).
What are the key properties of S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate?
S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate has a molecular weight of 539.61 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate is sourced from PubChem (CID 87542352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).