About ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 6615456) has the molecular formula C23H25N5O6S
and a molecular weight of 499.55 g/mol. Its IUPAC name is ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate |
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| PubChem CID | 6615456 |
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| Molecular Formula | C23H25N5O6S |
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| Molecular Weight | 499.55 g/mol |
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| Exact Mass | 499.15 |
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| IUPAC Name | ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate |
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| SMILES | CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1C |
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| InChI | InChI=1S/C23H25N5O6S/c1-4-34-23(30)20-14(2)19-21(24-17(13-18(29)33-3)25-22(19)35-20)27-11-9-26(10-12-27)15-5-7-16(8-6-15)28(31)32/h5-8H,4,9-13H2,1-3H3 |
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| InChIKey | DAKYVKBXEBIEAX-UHFFFAOYSA-N |
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| XLogP | 3.13 |
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| TPSA | 128.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.55 |
| LogP ≤ 5 | 3.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 6615456) is ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1C.
What is the InChIKey of ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DAKYVKBXEBIEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6S/c1-4-34-23(30)20-14(2)19-21(24-17(13-18(29)33-3)25-22(19)35-20)27-11-9-26(10-12-27)15-5-7-16(8-6-15)28(31)32/h5-8H,4,9-13H2,1-3H3.
What are the key properties of ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 499.55 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-[4-(4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 6615456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).