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

C18H24N2O7S — CID 659937

IUPACethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)CC1(CC(=O)OCC)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIInChI=1S/C18H24N2O7S/c1-5-25-11(21)8-18(9-12(22)26-6-2)19-14-13(16(23)20-18)10(4)28-15(14)17(24)27-7-3/h19H,5-9H2,1-4H3,(H,20,23)
InChIKeyQEGWSNJQHWASBO-UHFFFAOYSA-N
MW412.46 g/mol
LogP1.99
Rot. Bonds8

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

ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 659937) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID659937
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Nameethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)CC1(CC(=O)OCC)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIInChI=1S/C18H24N2O7S/c1-5-25-11(21)8-18(9-12(22)26-6-2)19-14-13(16(23)20-18)10(4)28-15(14)17(24)27-7-3/h19H,5-9H2,1-4H3,(H,20,23)
InChIKeyQEGWSNJQHWASBO-UHFFFAOYSA-N
XLogP1.99
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-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
ethyl 6-acetyl-2-(diethylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 9929161
Ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 659626
Ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 2915017
Ethyl 2-butyl-4-hydroxy-2,5-dimethyl-1,2-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 3248765
Ethyl 2-(4-(dimethylamino)phenyl)-5-methyl-4-oxo-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 3450605
Diethyl 5-(2,2-dimethylpropanoylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 1806574
ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3491521

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (CID 659937) is ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)CC1(CC(=O)OCC)NC(=O)c2c(C)sc(C(=O)OCC)c2N1.
What is the InChIKey of ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is QEGWSNJQHWASBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-5-25-11(21)8-18(9-12(22)26-6-2)19-14-13(16(23)20-18)10(4)28-15(14)17(24)27-7-3/h19H,5-9H2,1-4H3,(H,20,23).
What are the key properties of ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 659937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).