ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C15H18N2O5S — CID 652488

IUPACethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(C(C)C(=O)OCC)c(=O)c2c1C
InChIInChI=1S/C15H18N2O5S/c1-5-21-14(19)9(4)17-7-16-12-10(13(17)18)8(3)11(23-12)15(20)22-6-2/h7,9H,5-6H2,1-4H3
InChIKeyJTZRKFWWQNRALA-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.07
Rot. Bonds5

About ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 652488) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID652488
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Nameethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(C(C)C(=O)OCC)c(=O)c2c1C
InChIInChI=1S/C15H18N2O5S/c1-5-21-14(19)9(4)17-7-16-12-10(13(17)18)8(3)11(23-12)15(20)22-6-2/h7,9H,5-6H2,1-4H3
InChIKeyJTZRKFWWQNRALA-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
Methyl 3-amino-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 722597
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-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 878399
Ethyl 1,4-dihydro-2,5-dimethyl-4-oxothieno(2,3-d)pyrimidine-6-carboxylate
CID 336248
5-Methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid isopropyl ester
CID 733576
Propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 734355
Cyclohexyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 735016
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 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1689085
Ethyl 2-amino-5-(dimethylcarbamoyl)-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate
CID 2451156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 652488) is ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(C(C)C(=O)OCC)c(=O)c2c1C.
What is the InChIKey of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JTZRKFWWQNRALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-5-21-14(19)9(4)17-7-16-12-10(13(17)18)8(3)11(23-12)15(20)22-6-2/h7,9H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 652488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).