4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

C12H7N3O3S — CID 59298588

IUPAC4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2scc(-c3cccnc3)c2c(=O)[nH]1
InChIInChI=1S/C12H7N3O3S/c16-10-8-7(6-2-1-3-13-4-6)5-19-11(8)15-9(14-10)12(17)18/h1-5H,(H,17,18)(H,14,15,16)
InChIKeyMGFXHHANHFLMRB-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.74
Rot. Bonds2

About 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 59298588) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID59298588
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2scc(-c3cccnc3)c2c(=O)[nH]1
InChIInChI=1S/C12H7N3O3S/c16-10-8-7(6-2-1-3-13-4-6)5-19-11(8)15-9(14-10)12(17)18/h1-5H,(H,17,18)(H,14,15,16)
InChIKeyMGFXHHANHFLMRB-UHFFFAOYSA-N
XLogP1.74
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 70301164
5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 141129854
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 69378662
2-amino-4-pyridin-3-ylthiophene-3-carboxylic acid
CID 70232661
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610
2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 70299663
2-(2-chlorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868492
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 30228473
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
2-(2,6-difluorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889403
4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575504

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (CID 59298588) is 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc2scc(-c3cccnc3)c2c(=O)[nH]1.
What is the InChIKey of 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is MGFXHHANHFLMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c16-10-8-7(6-2-1-3-13-4-6)5-19-11(8)15-9(14-10)12(17)18/h1-5H,(H,17,18)(H,14,15,16).
What are the key properties of 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 273.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 59298588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).