5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C9H5F3N2O3S — CID 2370824

IUPAC5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C9H5F3N2O3S/c1-2-3-5(15)13-8(9(10,11)12)14-6(3)18-4(2)7(16)17/h1H3,(H,16,17)(H,13,14,15)
InChIKeyHXRCRBPMORJAJJ-UHFFFAOYSA-N
MW278.21 g/mol
LogP2.01
Rot. Bonds1

About 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2370824) has the molecular formula C9H5F3N2O3S and a molecular weight of 278.21 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2370824
Molecular FormulaC9H5F3N2O3S
Molecular Weight278.21 g/mol
Exact Mass278.00
IUPAC Name5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C9H5F3N2O3S/c1-2-3-5(15)13-8(9(10,11)12)14-6(3)18-4(2)7(16)17/h1H3,(H,16,17)(H,13,14,15)
InChIKeyHXRCRBPMORJAJJ-UHFFFAOYSA-N
XLogP2.01
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 52.01
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
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-Ethoxy-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[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
2,5-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxylic acid
CID 714490
3-Ethyl-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 714409
3-Butyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 1642454

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2370824) is 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(C(F)(F)F)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is HXRCRBPMORJAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3S/c1-2-3-5(15)13-8(9(10,11)12)14-6(3)18-4(2)7(16)17/h1H3,(H,16,17)(H,13,14,15).
What are the key properties of 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 278.21 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2370824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).