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

C₁₃H₈ClN₃O₃S — CID 93214091

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 Name: 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
• PubChem CID: 93214091
• Molecular Formula: C₁₃H₈ClN₃O₃S
• Molecular Weight: 321.75 g/mol
• Exact Mass: 321.00
• IUPAC Name: 5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1cc(Nc2nc(Cl)nc3sccc23)ccc1O
• InChI: 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)
• InChIKey: PLWMXFBAVKXQMN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.75
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 93214091 — identifiers, structure, computed properties (public domain)

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