ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate

C15H20N2O5S — CID 659626

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIInChI=1S/C15H20N2O5S/c1-5-21-9(18)7-15(4)16-11-10(13(19)17-15)8(3)23-12(11)14(20)22-6-2/h16H,5-7H2,1-4H3,(H,17,19)
InChIKeyRKHBBSUBYAXBDP-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.06
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 659626) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID659626
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIInChI=1S/C15H20N2O5S/c1-5-21-9(18)7-15(4)16-11-10(13(19)17-15)8(3)23-12(11)14(20)22-6-2/h16H,5-7H2,1-4H3,(H,17,19)
InChIKeyRKHBBSUBYAXBDP-UHFFFAOYSA-N
XLogP2.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
3-Amino-5-methyl-4-[[3-(4-morpholinyl)propylamino]-oxomethyl]-2-thiophenecarboxylic acid ethyl ester
CID 658837
Spiro[cyclohexane-1,2'-(1,2,3,4-tetrahydro-1-oxo-5-methyl-7-ethoxycarbonylthieno[3,4-d]pyrimidine)]
CID 659774
Ethyl 2,5-dimethyl-4-oxo-2-(thiophen-2-yl)-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 659784
Ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate
CID 939696
2-mercapto-7,7-dimethyl-6,7-dihydro-3H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4(9H)-one
CID 3338392
ethyl 6-acetyl-2-(diethylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 9929161
Ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 659937
Ethyl 3-amino-4-(cyclohexylcarbamoyl)-5-methylthiophene-2-carboxylate
CID 767205
Ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 2915017
7-ethyl-7-methyl-2-sulfanylidene-6,9-dihydro-1H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one
CID 2979141
Ethyl 2-butyl-4-hydroxy-2,5-dimethyl-1,2-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 3248765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (CID 659626) is ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is RKHBBSUBYAXBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-5-21-9(18)7-15(4)16-11-10(13(19)17-15)8(3)23-12(11)14(20)22-6-2/h16H,5-7H2,1-4H3,(H,17,19).
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 659626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).