4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid

C14H8N6O3S — CID 167851852

IUPAC4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(-n4cncn4)nc3)[nH]c(=O)c2s1
InChIInChI=1S/C14H8N6O3S/c21-13-11-8(3-9(24-11)14(22)23)18-12(19-13)7-1-2-10(16-4-7)20-6-15-5-17-20/h1-6H,(H,22,23)(H,18,19,21)
InChIKeyJDPMMUKFAIBBSA-UHFFFAOYSA-N
MW340.32 g/mol
LogP1.33
Rot. Bonds3

About 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid

4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 167851852) has the molecular formula C14H8N6O3S and a molecular weight of 340.32 g/mol. Its IUPAC name is 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID167851852
Molecular FormulaC14H8N6O3S
Molecular Weight340.32 g/mol
Exact Mass340.04
IUPAC Name4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(-n4cncn4)nc3)[nH]c(=O)c2s1
InChIInChI=1S/C14H8N6O3S/c21-13-11-8(3-9(24-11)14(22)23)18-12(19-13)7-1-2-10(16-4-7)20-6-15-5-17-20/h1-6H,(H,22,23)(H,18,19,21)
InChIKeyJDPMMUKFAIBBSA-UHFFFAOYSA-N
XLogP1.33
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid (CID 167851852) is 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(-n4cncn4)nc3)[nH]c(=O)c2s1.
What is the InChIKey of 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is JDPMMUKFAIBBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O3S/c21-13-11-8(3-9(24-11)14(22)23)18-12(19-13)7-1-2-10(16-4-7)20-6-15-5-17-20/h1-6H,(H,22,23)(H,18,19,21).
What are the key properties of 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid?
4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 340.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 167851852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).