ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate

C15H18N2O5S — CID 878399

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)Cn1c(C)nc2c(C(=O)OCC)sc(C)c2c1=O
InChIInChI=1S/C15H18N2O5S/c1-5-21-10(18)7-17-9(4)16-12-11(14(17)19)8(3)23-13(12)15(20)22-6-2/h5-7H2,1-4H3
InChIKeyPTCACISJZOMMEE-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.81
Rot. Bonds5

About ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 878399) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID878399
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)Cn1c(C)nc2c(C(=O)OCC)sc(C)c2c1=O
InChIInChI=1S/C15H18N2O5S/c1-5-21-10(18)7-17-9(4)16-12-11(14(17)19)8(3)23-13(12)15(20)22-6-2/h5-7H2,1-4H3
InChIKeyPTCACISJZOMMEE-UHFFFAOYSA-N
XLogP1.81
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

3-Amino-5-methyl-4-[[3-(4-morpholinyl)propylamino]-oxomethyl]-2-thiophenecarboxylic acid ethyl ester
CID 658837
Ethyl 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylate
CID 785253
Ethyl 3-amino-4-((3-(dimethylamino)-2,2-dimethylpropyl)carbamoyl)-5-methylthiophene-2-carboxylate
CID 1911604
Ethyl 3-ethyl-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 660050
Isopropyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1178160
Ethyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1689084
Ethyl 2,5-dimethyl-4-oxo-3-{2-oxo-2-[(tetrahydrofuran-2-ylmethyl)amino]ethyl}-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 3237112
3,8-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-thieno[1,2]pyrimido[4,5-a]azepine-2-carboxylic acid ethyl ester
CID 3239190
Ethyl 3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylate
CID 624191
Ethyl 3-(1-ethoxy-1-oxobutan-2-yl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 650086
3-(1-Ethoxycarbonyl-ethyl)-5-methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester
CID 652488
Ethyl 4-(aminocarbonyl)-3-(2-azepanylideneamino)-5-methyl-2-thiophenecarboxylate
CID 658351

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate (CID 878399) is ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)Cn1c(C)nc2c(C(=O)OCC)sc(C)c2c1=O.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is PTCACISJZOMMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-5-21-10(18)7-17-9(4)16-12-11(14(17)19)8(3)23-13(12)15(20)22-6-2/h5-7H2,1-4H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 878399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).