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

C19H12FN3O3S — CID 21011785

IUPAC5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)ccc1O
InChIInChI=1S/C19H12FN3O3S/c20-11-3-1-10(2-4-11)14-8-27-18-16(14)17(21-9-22-18)23-12-5-6-15(24)13(7-12)19(25)26/h1-9,24H,(H,25,26)(H,21,22,23)
InChIKeyWKAQFTHENNYBNS-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.64
Rot. Bonds4

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

5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid (PubChem CID 21011785) has the molecular formula C19H12FN3O3S and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid
PubChem CID21011785
Molecular FormulaC19H12FN3O3S
Molecular Weight381.39 g/mol
Exact Mass381.06
IUPAC Name5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)ccc1O
InChIInChI=1S/C19H12FN3O3S/c20-11-3-1-10(2-4-11)14-8-27-18-16(14)17(21-9-22-18)23-12-5-6-15(24)13(7-12)19(25)26/h1-9,24H,(H,25,26)(H,21,22,23)
InChIKeyWKAQFTHENNYBNS-UHFFFAOYSA-N
XLogP4.64
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid (CID 21011785) is 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid is O=C(O)c1cc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)ccc1O.
What is the InChIKey of 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is WKAQFTHENNYBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O3S/c20-11-3-1-10(2-4-11)14-8-27-18-16(14)17(21-9-22-18)23-12-5-6-15(24)13(7-12)19(25)26/h1-9,24H,(H,25,26)(H,21,22,23).
What are the key properties of 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid?
5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 381.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 21011785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).