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

C15H9F3N2O3S — CID 68665458

IUPAC4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(=O)[nH]c(Cc3ccccc3C(F)(F)F)nc2s1
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)9-4-2-1-3-7(9)5-11-19-12(21)8-6-10(14(22)23)24-13(8)20-11/h1-4,6H,5H2,(H,22,23)(H,19,20,21)
InChIKeyKMFAFHBHOXQQDK-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.29
Rot. Bonds3

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

4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 68665458) has the molecular formula C15H9F3N2O3S and a molecular weight of 354.31 g/mol. Its IUPAC name is 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID68665458
Molecular FormulaC15H9F3N2O3S
Molecular Weight354.31 g/mol
Exact Mass354.03
IUPAC Name4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(=O)[nH]c(Cc3ccccc3C(F)(F)F)nc2s1
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)9-4-2-1-3-7(9)5-11-19-12(21)8-6-10(14(22)23)24-13(8)20-11/h1-4,6H,5H2,(H,22,23)(H,19,20,21)
InChIKeyKMFAFHBHOXQQDK-UHFFFAOYSA-N
XLogP3.29
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 68663388
2-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid
CID 117224657
2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571494
5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
CID 115093049
2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid
CID 117224658
4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 82375963
2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72900299
2-[6-oxo-5-[2-(trifluoromethyl)phenyl]-1H-pyridin-2-yl]acetic acid
CID 133091981
2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid
CID 115084002
sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 137193206
N-(2,6-dimethylphenyl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135408869
6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 47141917

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 68665458) is 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2c(=O)[nH]c(Cc3ccccc3C(F)(F)F)nc2s1.
What is the InChIKey of 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is KMFAFHBHOXQQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3S/c16-15(17,18)9-4-2-1-3-7(9)5-11-19-12(21)8-6-10(14(22)23)24-13(8)20-11/h1-4,6H,5H2,(H,22,23)(H,19,20,21).
What are the key properties of 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 68665458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).