ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C17H16N2O3S — CID 2103943

IUPACethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(21)13-10(3)12-15(20)18-14(19-16(12)23-13)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H,18,19,20)
InChIKeyTZJLWBNCDWSNJB-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.45
Rot. Bonds3

About ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2103943) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2103943
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(21)13-10(3)12-15(20)18-14(19-16(12)23-13)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H,18,19,20)
InChIKeyTZJLWBNCDWSNJB-UHFFFAOYSA-N
XLogP3.45
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868209
ethyl 5-methyl-2-[(4-methylpyridin-1-ium-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8827175
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28889110
ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 135495590
2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetate
CID 2077651
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
ethyl 2-[(1R)-1-(3,5-dimethylbenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932891

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2103943) is ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(-c3ccc(C)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TZJLWBNCDWSNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-4-22-17(21)13-10(3)12-15(20)18-14(19-16(12)23-13)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2103943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).