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

C14H9ClN2O3S — CID 28868511

IUPAC2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(-c3ccccc3Cl)[nH]c(=O)c12
InChIInChI=1S/C14H9ClN2O3S/c1-6-9-12(18)16-11(7-4-2-3-5-8(7)15)17-13(9)21-10(6)14(19)20/h2-5H,1H3,(H,19,20)(H,16,17,18)
InChIKeyHFXPOFYKECFBRR-UHFFFAOYSA-N
MW320.76 g/mol
LogP3.31
Rot. Bonds2

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

2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28868511) has the molecular formula C14H9ClN2O3S and a molecular weight of 320.76 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28868511
Molecular FormulaC14H9ClN2O3S
Molecular Weight320.76 g/mol
Exact Mass320.00
IUPAC Name2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(-c3ccccc3Cl)[nH]c(=O)c12
InChIInChI=1S/C14H9ClN2O3S/c1-6-9-12(18)16-11(7-4-2-3-5-8(7)15)17-13(9)21-10(6)14(19)20/h2-5H,1H3,(H,19,20)(H,16,17,18)
InChIKeyHFXPOFYKECFBRR-UHFFFAOYSA-N
XLogP3.31
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868501
5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868538
2-(2-chlorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868492
5-methyl-4-oxo-2-[(E)-2-pyridin-2-ylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71304771
2-(2-chlorophenyl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764407
N-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 39084644
benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868209
2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868542
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
2-benzyl-N-[(2-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544332
5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868539
5-methyl-4-oxo-N-phenyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28889045

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28868511) is 2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(-c3ccccc3Cl)[nH]c(=O)c12.
What is the InChIKey of 2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is HFXPOFYKECFBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3S/c1-6-9-12(18)16-11(7-4-2-3-5-8(7)15)17-13(9)21-10(6)14(19)20/h2-5H,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 320.76 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28868511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).