About ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (PubChem CID 139576444) has the molecular formula C29H30N4O5S
and a molecular weight of 546.65 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate |
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| PubChem CID | 139576444 |
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| Molecular Formula | C29H30N4O5S |
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| Molecular Weight | 546.65 g/mol |
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| Exact Mass | 546.19 |
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| IUPAC Name | ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate |
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| SMILES | CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1 |
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| InChI | InChI=1S/C29H30N4O5S/c1-5-37-23(34)16-19-10-6-7-12-22(19)31-26(35)25-32-24(21-13-14-39-27(21)33-25)20-11-8-9-18(15-20)17-30-28(36)38-29(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,30,36)(H,31,35) |
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| InChIKey | YOCKDXHWEVLIQY-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 119.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 546.65 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (CID 139576444) is ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1.
What is the InChIKey of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The InChIKey is YOCKDXHWEVLIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-5-37-23(34)16-19-10-6-7-12-22(19)31-26(35)25-32-24(21-13-14-39-27(21)33-25)20-11-8-9-18(15-20)17-30-28(36)38-29(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,30,36)(H,31,35).
What are the key properties of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 546.65 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139576444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).