2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid

C13H8N2O2S2 — CID 2095444

IUPAC2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ncnc2sccc12
InChIInChI=1S/C13H8N2O2S2/c16-13(17)8-3-1-2-4-10(8)19-12-9-5-6-18-11(9)14-7-15-12/h1-7H,(H,16,17)
InChIKeyXCDMGRZLOKLFMO-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.54
Rot. Bonds3

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

2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid (PubChem CID 2095444) has the molecular formula C13H8N2O2S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
PubChem CID2095444
Molecular FormulaC13H8N2O2S2
Molecular Weight288.35 g/mol
Exact Mass288.00
IUPAC Name2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ncnc2sccc12
InChIInChI=1S/C13H8N2O2S2/c16-13(17)8-3-1-2-4-10(8)19-12-9-5-6-18-11(9)14-7-15-12/h1-7H,(H,16,17)
InChIKeyXCDMGRZLOKLFMO-UHFFFAOYSA-N
XLogP3.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid?
The IUPAC name of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid (CID 2095444) is 2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid is O=C(O)c1ccccc1Sc1ncnc2sccc12.
What is the InChIKey of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid?
The InChIKey is XCDMGRZLOKLFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S2/c16-13(17)8-3-1-2-4-10(8)19-12-9-5-6-18-11(9)14-7-15-12/h1-7H,(H,16,17).
What are the key properties of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid?
2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 2095444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).