HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 59381663Generated: October 29, 2026
3-Formyl-1,2,7,8,9,10,11,13-octahydro-13-oxo-4-(propylthio)-[l]benzothieno[2',3': 4,5] pyrimido[1,2-a]azepine-9-carboxylic acid methyl ester
https://huagongshe.com/en/chemical/59381663
Identifiers & Physical Properties
| Molecular formula | C21H24N2O4S2 |
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| Average molar mass | 432.6 g/mol |
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| Monoisotopic mass | 432.1177496 g/mol |
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| SMILES | CCCSC1=C(C=O)CCc2c1sc1nc3n(c(=O)c21)CCC(C(=O)OC)CC3 |
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| InChIKey | IJKWDWCTMIABAG-UHFFFAOYSA-N |
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| PubChem CID | 59381663 |
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Chemical & Physical Properties
| XLogP | 2.6 |
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| Topological polar surface area | 130 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 7 |
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| Rotatable bonds | 6 |
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| Heavy atoms | 29 |
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| Formal charge | 0 |
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| Complexity | 766 |
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![3-Formyl-1,2,7,8,9,10,11,13-octahydro-13-oxo-4-(propylthio)-[l]benzothieno[2',3': 4,5] pyrimido[1,2-a]azepine-9-carboxylic acid methyl ester molecular structure](/img/chemical/59381663.png)