About ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 6615568) has the molecular formula C24H28N4O5S
and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate |
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| PubChem CID | 6615568 |
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| Molecular Formula | C24H28N4O5S |
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| Molecular Weight | 484.58 g/mol |
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| Exact Mass | 484.18 |
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| IUPAC Name | ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate |
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| SMILES | CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C |
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| InChI | InChI=1S/C24H28N4O5S/c1-5-33-24(30)21-15(2)20-22(25-18(14-19(29)32-4)26-23(20)34-21)28-12-10-27(11-13-28)16-6-8-17(31-3)9-7-16/h6-9H,5,10-14H2,1-4H3 |
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| InChIKey | SEUSFYFZUKTUQL-UHFFFAOYSA-N |
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| XLogP | 3.23 |
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| TPSA | 94.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.58 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 6615568) is ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C.
What is the InChIKey of ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SEUSFYFZUKTUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-5-33-24(30)21-15(2)20-22(25-18(14-19(29)32-4)26-23(20)34-21)28-12-10-27(11-13-28)16-6-8-17(31-3)9-7-16/h6-9H,5,10-14H2,1-4H3.
What are the key properties of ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 6615568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).