3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid

C13H9N3O2S — CID 67120145

IUPAC3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid
SMILESNc1ncc2scc(-c3cccc(C(=O)O)c3)c2n1
InChIInChI=1S/C13H9N3O2S/c14-13-15-5-10-11(16-13)9(6-19-10)7-2-1-3-8(4-7)12(17)18/h1-6H,(H,17,18)(H2,14,15,16)
InChIKeySDKACLAHDJGONS-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.64
Rot. Bonds2

About 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid

3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid (PubChem CID 67120145) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid
PubChem CID67120145
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid
SMILESNc1ncc2scc(-c3cccc(C(=O)O)c3)c2n1
InChIInChI=1S/C13H9N3O2S/c14-13-15-5-10-11(16-13)9(6-19-10)7-2-1-3-8(4-7)12(17)18/h1-6H,(H,17,18)(H2,14,15,16)
InChIKeySDKACLAHDJGONS-UHFFFAOYSA-N
XLogP2.64
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid (CID 67120145) is 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid.
What is the SMILES notation for 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid is Nc1ncc2scc(-c3cccc(C(=O)O)c3)c2n1.
What is the InChIKey of 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid?
The InChIKey is SDKACLAHDJGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c14-13-15-5-10-11(16-13)9(6-19-10)7-2-1-3-8(4-7)12(17)18/h1-6H,(H,17,18)(H2,14,15,16).
What are the key properties of 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid?
3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid has a molecular weight of 271.30 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminothieno[3,2-d]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 67120145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).