3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride

C15H14ClN3O2S — CID 2791328

IUPAC3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCc1sc2ncnc(Nc3cccc(C(=O)O)c3)c2c1C.Cl
InChIInChI=1S/C15H13N3O2S.ClH/c1-8-9(2)21-14-12(8)13(16-7-17-14)18-11-5-3-4-10(6-11)15(19)20;/h3-7H,1-2H3,(H,19,20)(H,16,17,18);1H
InChIKeyRFNJVGLMWCCTDA-UHFFFAOYSA-N
MW335.82 g/mol
LogP4.17
Rot. Bonds3

About 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride

3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 2791328) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID2791328
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCc1sc2ncnc(Nc3cccc(C(=O)O)c3)c2c1C.Cl
InChIInChI=1S/C15H13N3O2S.ClH/c1-8-9(2)21-14-12(8)13(16-7-17-14)18-11-5-3-4-10(6-11)15(19)20;/h3-7H,1-2H3,(H,19,20)(H,16,17,18);1H
InChIKeyRFNJVGLMWCCTDA-UHFFFAOYSA-N
XLogP4.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride (CID 2791328) is 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride is Cc1sc2ncnc(Nc3cccc(C(=O)O)c3)c2c1C.Cl.
What is the InChIKey of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is RFNJVGLMWCCTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S.ClH/c1-8-9(2)21-14-12(8)13(16-7-17-14)18-11-5-3-4-10(6-11)15(19)20;/h3-7H,1-2H3,(H,19,20)(H,16,17,18);1H.
What are the key properties of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 335.82 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2791328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).