About ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 170314010) has the molecular formula C28H32N4O6S
and a molecular weight of 552.65 g/mol. Its IUPAC name is ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate |
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| PubChem CID | 170314010 |
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| Molecular Formula | C28H32N4O6S |
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| Molecular Weight | 552.65 g/mol |
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| Exact Mass | 552.20 |
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| IUPAC Name | ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate |
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| SMILES | CCOC(=O)c1cnn2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cc(C)cc4ccsc34)cnc12 |
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| InChI | InChI=1S/C28H32N4O6S/c1-9-36-24(33)20-15-30-32-22(20)29-14-19(18-13-16(2)12-17-10-11-39-21(17)18)23(32)31(25(34)37-27(3,4)5)26(35)38-28(6,7)8/h10-15H,9H2,1-8H3 |
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| InChIKey | HYDFHPLOWLNNMM-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 112.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.65 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 170314010) is ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cc(C)cc4ccsc34)cnc12.
What is the InChIKey of ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HYDFHPLOWLNNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-9-36-24(33)20-15-30-32-22(20)29-14-19(18-13-16(2)12-17-10-11-39-21(17)18)23(32)31(25(34)37-27(3,4)5)26(35)38-28(6,7)8/h10-15H,9H2,1-8H3.
What are the key properties of ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 170314010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).