About [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate
[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate (PubChem CID 134139798) has the molecular formula C26H24ClN3O5S
and a molecular weight of 526.01 g/mol. Its IUPAC name is [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate.
Molecular Properties
| Compound Name | [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate |
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| PubChem CID | 134139798 |
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| Molecular Formula | C26H24ClN3O5S |
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| Molecular Weight | 526.01 g/mol |
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| Exact Mass | 525.11 |
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| IUPAC Name | [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate |
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| SMILES | COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)CCC1 |
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| InChI | InChI=1S/C26H24ClN3O5S/c1-33-21-11-18(7-8-20(21)34-14-26(9-2-10-26)35-23(31)13-28)30-15-29-19-12-22(36-24(19)25(30)32)16-3-5-17(27)6-4-16/h3-8,11-12,15H,2,9-10,13-14,28H2,1H3 |
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| InChIKey | KAEKDUXHFOXJCB-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 105.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.01 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate?
The IUPAC name of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate (CID 134139798) is [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate.
What is the SMILES notation for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate?
The canonical SMILES for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)CCC1.
What is the InChIKey of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate?
The InChIKey is KAEKDUXHFOXJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5S/c1-33-21-11-18(7-8-20(21)34-14-26(9-2-10-26)35-23(31)13-28)30-15-29-19-12-22(36-24(19)25(30)32)16-3-5-17(27)6-4-16/h3-8,11-12,15H,2,9-10,13-14,28H2,1H3.
What are the key properties of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate?
[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate has a molecular weight of 526.01 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]cyclobutyl] 2-aminoacetate is sourced from PubChem (CID 134139798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).