6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

C13H9N3O3S2 — CID 135970660

IUPAC6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nc3ccsc3c(=O)[nH]2)nc1
InChIInChI=1S/C13H9N3O3S2/c17-12-11-8(3-4-20-11)15-9(16-12)6-21-10-2-1-7(5-14-10)13(18)19/h1-5H,6H2,(H,18,19)(H,15,16,17)
InChIKeyWUTROCOLBDOFNN-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.37
Rot. Bonds4

About 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 135970660) has the molecular formula C13H9N3O3S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID135970660
Molecular FormulaC13H9N3O3S2
Molecular Weight319.37 g/mol
Exact Mass319.01
IUPAC Name6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nc3ccsc3c(=O)[nH]2)nc1
InChIInChI=1S/C13H9N3O3S2/c17-12-11-8(3-4-20-11)15-9(16-12)6-21-10-2-1-7(5-14-10)13(18)19/h1-5H,6H2,(H,18,19)(H,15,16,17)
InChIKeyWUTROCOLBDOFNN-UHFFFAOYSA-N
XLogP2.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 135970660) is 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(SCc2nc3ccsc3c(=O)[nH]2)nc1.
What is the InChIKey of 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is WUTROCOLBDOFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S2/c17-12-11-8(3-4-20-11)15-9(16-12)6-21-10-2-1-7(5-14-10)13(18)19/h1-5H,6H2,(H,18,19)(H,15,16,17).
What are the key properties of 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 319.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 135970660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).