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

C15H11F3N2O3S — CID 71235585

IUPAC5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC1c2c(nc(Cc3cc(F)cc(F)c3F)[nH]c2=O)SC1C(=O)O
InChIInChI=1S/C15H11F3N2O3S/c1-5-10-13(21)19-9(20-14(10)24-12(5)15(22)23)3-6-2-7(16)4-8(17)11(6)18/h2,4-5,12H,3H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyIPMWWOWVLVMRRT-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.44
Rot. Bonds3

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

5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 71235585) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID71235585
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC1c2c(nc(Cc3cc(F)cc(F)c3F)[nH]c2=O)SC1C(=O)O
InChIInChI=1S/C15H11F3N2O3S/c1-5-10-13(21)19-9(20-14(10)24-12(5)15(22)23)3-6-2-7(16)4-8(17)11(6)18/h2,4-5,12H,3H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyIPMWWOWVLVMRRT-UHFFFAOYSA-N
XLogP2.44
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 71235585) is 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CC1c2c(nc(Cc3cc(F)cc(F)c3F)[nH]c2=O)SC1C(=O)O.
What is the InChIKey of 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is IPMWWOWVLVMRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-5-10-13(21)19-9(20-14(10)24-12(5)15(22)23)3-6-2-7(16)4-8(17)11(6)18/h2,4-5,12H,3H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 356.33 g/mol, XLogP of 2.44, 3 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-[(2,3,5-trifluorophenyl)methyl]-5,6-dihydro-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 71235585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).