3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid

C17H11N3O2S — CID 66550560

IUPAC3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid
SMILESNc1ncnc2c1sc1cc(-c3cccc(C(=O)O)c3)ccc12
InChIInChI=1S/C17H11N3O2S/c18-16-15-14(19-8-20-16)12-5-4-10(7-13(12)23-15)9-2-1-3-11(6-9)17(21)22/h1-8H,(H,21,22)(H2,18,19,20)
InChIKeyJWTIQYWAJIBSNN-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.79
Rot. Bonds2

About 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid

3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid (PubChem CID 66550560) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid
PubChem CID66550560
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid
SMILESNc1ncnc2c1sc1cc(-c3cccc(C(=O)O)c3)ccc12
InChIInChI=1S/C17H11N3O2S/c18-16-15-14(19-8-20-16)12-5-4-10(7-13(12)23-15)9-2-1-3-11(6-9)17(21)22/h1-8H,(H,21,22)(H2,18,19,20)
InChIKeyJWTIQYWAJIBSNN-UHFFFAOYSA-N
XLogP3.79
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid (CID 66550560) is 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid.
What is the SMILES notation for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid is Nc1ncnc2c1sc1cc(-c3cccc(C(=O)O)c3)ccc12.
What is the InChIKey of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid?
The InChIKey is JWTIQYWAJIBSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-16-15-14(19-8-20-16)12-5-4-10(7-13(12)23-15)9-2-1-3-11(6-9)17(21)22/h1-8H,(H,21,22)(H2,18,19,20).
What are the key properties of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid?
3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid has a molecular weight of 321.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 66550560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).