2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C9H8N2O3S — CID 714490

IUPAC2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C9H8N2O3S/c1-3-5-7(12)10-4(2)11-8(5)15-6(3)9(13)14/h1-2H3,(H,13,14)(H,10,11,12)
InChIKeyPNKDOXHMMQRMAG-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.30
Rot. Bonds1

About 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 714490) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID714490
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C9H8N2O3S/c1-3-5-7(12)10-4(2)11-8(5)15-6(3)9(13)14/h1-2H3,(H,13,14)(H,10,11,12)
InChIKeyPNKDOXHMMQRMAG-UHFFFAOYSA-N
XLogP1.30
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 655202
Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 405802
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217943
3-Methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 2400438
Ethyl 1,4-dihydro-2,5-dimethyl-4-oxothieno(2,3-d)pyrimidine-6-carboxylate
CID 336248
4-Methyl-2-oxo-6-thia-1,8-diazatricyclo(7.5.0.0,3,7)tetradeca-3(7),4,8-triene-5-carboxylic acid
CID 2393539
2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2121598
2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2144617
5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2458943
2,3,5-Trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 3245705
Methyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 725279

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 714490) is 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PNKDOXHMMQRMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-3-5-7(12)10-4(2)11-8(5)15-6(3)9(13)14/h1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 714490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).