3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid

C13H9N3O2S — CID 2537883

IUPAC3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3sccc23)c1
InChIInChI=1S/C13H9N3O2S/c17-13(18)8-2-1-3-9(6-8)16-11-10-4-5-19-12(10)15-7-14-11/h1-7H,(H,17,18)(H,14,15,16)
InChIKeyZAOZRAIOCHJFLT-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.13
Rot. Bonds3

About 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid

3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid (PubChem CID 2537883) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
PubChem CID2537883
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3sccc23)c1
InChIInChI=1S/C13H9N3O2S/c17-13(18)8-2-1-3-9(6-8)16-11-10-4-5-19-12(10)15-7-14-11/h1-7H,(H,17,18)(H,14,15,16)
InChIKeyZAOZRAIOCHJFLT-UHFFFAOYSA-N
XLogP3.13
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid?
The IUPAC name of 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid (CID 2537883) is 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid.
What is the SMILES notation for 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid?
The canonical SMILES for 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid is O=C(O)c1cccc(Nc2ncnc3sccc23)c1.
What is the InChIKey of 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid?
The InChIKey is ZAOZRAIOCHJFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c17-13(18)8-2-1-3-9(6-8)16-11-10-4-5-19-12(10)15-7-14-11/h1-7H,(H,17,18)(H,14,15,16).
What are the key properties of 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid?
3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid has a molecular weight of 271.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid is sourced from PubChem (CID 2537883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).