4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid

C15H11N3O2S — CID 11580239

IUPAC4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(-c3cccs3)cn2)cc1
InChIInChI=1S/C15H11N3O2S/c19-14(20)10-3-5-12(6-4-10)18-15-16-8-11(9-17-15)13-2-1-7-21-13/h1-9H,(H,19,20)(H,16,17,18)
InChIKeyRZZFRGHLIKYOPZ-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.65
Rot. Bonds4

About 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid

4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 11580239) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid
PubChem CID11580239
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(-c3cccs3)cn2)cc1
InChIInChI=1S/C15H11N3O2S/c19-14(20)10-3-5-12(6-4-10)18-15-16-8-11(9-17-15)13-2-1-7-21-13/h1-9H,(H,19,20)(H,16,17,18)
InChIKeyRZZFRGHLIKYOPZ-UHFFFAOYSA-N
XLogP3.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid (CID 11580239) is 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2ncc(-c3cccs3)cn2)cc1.
What is the InChIKey of 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is RZZFRGHLIKYOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-14(20)10-3-5-12(6-4-10)18-15-16-8-11(9-17-15)13-2-1-7-21-13/h1-9H,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid?
4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 297.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 11580239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).