About ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 5130278) has the molecular formula C26H23ClN4O5S
and a molecular weight of 539.01 g/mol. Its IUPAC name is ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
Molecular Properties
| Compound Name | ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate |
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| PubChem CID | 5130278 |
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| Molecular Formula | C26H23ClN4O5S |
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| Molecular Weight | 539.01 g/mol |
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| Exact Mass | 538.11 |
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| IUPAC Name | ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate |
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| SMILES | CCOC(=O)c1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C |
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| InChI | InChI=1S/C26H23ClN4O5S/c1-4-36-26(35)17-7-5-6-8-19(17)30-23(33)22-15(3)21-24(37-22)28-13-31(25(21)34)12-20(32)29-16-10-9-14(2)18(27)11-16/h5-11,13H,4,12H2,1-3H3,(H,29,32)(H,30,33) |
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| InChIKey | STHDHDCPMLDPHF-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 119.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.01 |
| LogP ≤ 5 | 4.80 |
| 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-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 5130278) is ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is STHDHDCPMLDPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O5S/c1-4-36-26(35)17-7-5-6-8-19(17)30-23(33)22-15(3)21-24(37-22)28-13-31(25(21)34)12-20(32)29-16-10-9-14(2)18(27)11-16/h5-11,13H,4,12H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 539.01 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 5130278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).