5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid

C13H8ClN3O3S — CID 93214091

IUPAC5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Nc2nc(Cl)nc3sccc23)ccc1O
InChIInChI=1S/C13H8ClN3O3S/c14-13-16-10(7-3-4-21-11(7)17-13)15-6-1-2-9(18)8(5-6)12(19)20/h1-5,18H,(H,19,20)(H,15,16,17)
InChIKeyPLWMXFBAVKXQMN-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.49
Rot. Bonds3

About 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid

5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid (PubChem CID 93214091) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
PubChem CID93214091
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC Name5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Nc2nc(Cl)nc3sccc23)ccc1O
InChIInChI=1S/C13H8ClN3O3S/c14-13-16-10(7-3-4-21-11(7)17-13)15-6-1-2-9(18)8(5-6)12(19)20/h1-5,18H,(H,19,20)(H,15,16,17)
InChIKeyPLWMXFBAVKXQMN-UHFFFAOYSA-N
XLogP3.49
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 693084
2-Hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21011787
3-({6-Phenylthieno[2,3-d]pyrimidin-4-yl}amino)benzoic acid hydrochloride
CID 2791630
3-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 702824
3-[(2-Methyl-6-phenylthiopheno[3,2-e]pyrimidin-4-yl)amino]benzoic acid
CID 1191481
3-(Thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
CID 2537883
2-Hydroxy-5-{[2-(methylsulfanyl)-5H,6H,7H-cyclopenta[D]pyrimidin-4-YL]amino}benzoic acid
CID 20997799
3-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)amino)benzoic acid hydrochloride
CID 2791328
3-[(6-Ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 16627345
(e)-5-((Benzo[d]thiazol-2-ylimino)(methylthio)methylamino)-2-hydroxybenzoic acid
CID 139291616
5-[[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid
CID 21011785
5-[[5-(4-Fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid
CID 21011791

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid (CID 93214091) is 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid is O=C(O)c1cc(Nc2nc(Cl)nc3sccc23)ccc1O.
What is the InChIKey of 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid?
The InChIKey is PLWMXFBAVKXQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c14-13-16-10(7-3-4-21-11(7)17-13)15-6-1-2-9(18)8(5-6)12(19)20/h1-5,18H,(H,19,20)(H,15,16,17).
What are the key properties of 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid?
5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid has a molecular weight of 321.75 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 93214091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).