2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid

C13H14N2O5S — CID 715587

IUPAC2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC(=O)O)c(C)nc12
InChIInChI=1S/C13H14N2O5S/c1-4-20-13(19)11-10-9(6(2)21-11)12(18)15(5-8(16)17)7(3)14-10/h4-5H2,1-3H3,(H,16,17)
InChIKeyQXACUZPJEGUFLU-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.34
Rot. Bonds4

About 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid

2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid (PubChem CID 715587) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid
PubChem CID715587
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC(=O)O)c(C)nc12
InChIInChI=1S/C13H14N2O5S/c1-4-20-13(19)11-10-9(6(2)21-11)12(18)15(5-8(16)17)7(3)14-10/h4-5H2,1-3H3,(H,16,17)
InChIKeyQXACUZPJEGUFLU-UHFFFAOYSA-N
XLogP1.34
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate
CID 5146446
ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 135495590
ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 22330493
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898408
2-[5-(4-chloro-3-methylphenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898384
2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 134570130
ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 42885121
ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 28690845
ethyl 2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692313
ethyl 2-[2-methyl-6-oxo-4,5-di(propan-2-yl)pyrimidin-1-yl]acetate
CID 70301496
ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 118011094

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid?
The IUPAC name of 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid (CID 715587) is 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid?
The canonical SMILES for 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid is CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)O)c(C)nc12.
What is the InChIKey of 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid?
The InChIKey is QXACUZPJEGUFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-4-20-13(19)11-10-9(6(2)21-11)12(18)15(5-8(16)17)7(3)14-10/h4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid?
2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid has a molecular weight of 310.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid is sourced from PubChem (CID 715587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).