3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid

C15H12N2O3S — CID 82058901

IUPAC3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2nc3scc(C(=O)O)c3c(=O)n2C)cc1
InChIInChI=1S/C15H12N2O3S/c1-8-3-5-9(6-4-8)12-16-13-11(14(18)17(12)2)10(7-21-13)15(19)20/h3-7H,1-2H3,(H,19,20)
InChIKeyREDDHHNHASBLCF-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.67
Rot. Bonds2

About 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid

3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 82058901) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID82058901
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2nc3scc(C(=O)O)c3c(=O)n2C)cc1
InChIInChI=1S/C15H12N2O3S/c1-8-3-5-9(6-4-8)12-16-13-11(14(18)17(12)2)10(7-21-13)15(19)20/h3-7H,1-2H3,(H,19,20)
InChIKeyREDDHHNHASBLCF-UHFFFAOYSA-N
XLogP2.67
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058839
3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-2-carboxylic acid
CID 82128077
3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058891
3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058888
2-ethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058874
3-methyl-5-(4-methylphenyl)-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-one
CID 39163546
4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058889
3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 110311837
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 949424

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid (CID 82058901) is 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid is Cc1ccc(-c2nc3scc(C(=O)O)c3c(=O)n2C)cc1.
What is the InChIKey of 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is REDDHHNHASBLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-8-3-5-9(6-4-8)12-16-13-11(14(18)17(12)2)10(7-21-13)15(19)20/h3-7H,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid?
3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82058901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).