2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid

C12H7N3O2S2 — CID 60726195

IUPAC2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ncnc3sccc23)c1
InChIInChI=1S/C12H7N3O2S2/c16-12(17)7-1-3-13-9(5-7)19-11-8-2-4-18-10(8)14-6-15-11/h1-6H,(H,16,17)
InChIKeyRRWIHUNELDUEAD-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.94
Rot. Bonds3

About 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid

2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid (PubChem CID 60726195) has the molecular formula C12H7N3O2S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid
PubChem CID60726195
Molecular FormulaC12H7N3O2S2
Molecular Weight289.34 g/mol
Exact Mass289.00
IUPAC Name2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ncnc3sccc23)c1
InChIInChI=1S/C12H7N3O2S2/c16-12(17)7-1-3-13-9(5-7)19-11-8-2-4-18-10(8)14-6-15-11/h1-6H,(H,16,17)
InChIKeyRRWIHUNELDUEAD-UHFFFAOYSA-N
XLogP2.94
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid (CID 60726195) is 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid is O=C(O)c1ccnc(Sc2ncnc3sccc23)c1.
What is the InChIKey of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid?
The InChIKey is RRWIHUNELDUEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S2/c16-12(17)7-1-3-13-9(5-7)19-11-8-2-4-18-10(8)14-6-15-11/h1-6H,(H,16,17).
What are the key properties of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid?
2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 60726195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).