About 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1263249) has the molecular formula C25H21N3O3S2
and a molecular weight of 475.60 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one |
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| PubChem CID | 1263249 |
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| Molecular Formula | C25H21N3O3S2 |
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| Molecular Weight | 475.60 g/mol |
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| Exact Mass | 475.10 |
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| IUPAC Name | 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one |
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| SMILES | C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2scc(-c3ccc(C)o3)c2c1=O |
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| InChI | InChI=1S/C25H21N3O3S2/c1-4-11-28-24(30)22-17(20-10-9-14(2)31-20)12-32-23(22)27-25(28)33-13-19(29)21-15(3)26-18-8-6-5-7-16(18)21/h4-10,12,26H,1,11,13H2,2-3H3 |
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| InChIKey | PWLDDTVVEXGOAV-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 80.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.60 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 1263249) is 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2scc(-c3ccc(C)o3)c2c1=O.
What is the InChIKey of 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PWLDDTVVEXGOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-4-11-28-24(30)22-17(20-10-9-14(2)31-20)12-32-23(22)27-25(28)33-13-19(29)21-15(3)26-18-8-6-5-7-16(18)21/h4-10,12,26H,1,11,13H2,2-3H3.
What are the key properties of 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 475.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1263249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).