5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid

C20H14FN3O3S — CID 21011791

IUPAC5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid
SMILESCc1sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O3S/c1-10-16(11-2-4-12(21)5-3-11)17-18(22-9-23-19(17)28-10)24-13-6-7-15(25)14(8-13)20(26)27/h2-9,25H,1H3,(H,26,27)(H,22,23,24)
InChIKeyVVFDBYGPUMGRFB-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.95
Rot. Bonds4

About 5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid

5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid (PubChem CID 21011791) has the molecular formula C20H14FN3O3S and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid
PubChem CID21011791
Molecular FormulaC20H14FN3O3S
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC Name5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid
SMILESCc1sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O3S/c1-10-16(11-2-4-12(21)5-3-11)17-18(22-9-23-19(17)28-10)24-13-6-7-15(25)14(8-13)20(26)27/h2-9,25H,1H3,(H,26,27)(H,22,23,24)
InChIKeyVVFDBYGPUMGRFB-UHFFFAOYSA-N
XLogP4.95
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.95
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)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid (CID 21011791) is 5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid is Cc1sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1-c1ccc(F)cc1.
What is the InChIKey of 5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is VVFDBYGPUMGRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S/c1-10-16(11-2-4-12(21)5-3-11)17-18(22-9-23-19(17)28-10)24-13-6-7-15(25)14(8-13)20(26)27/h2-9,25H,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid?
5-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 395.42 g/mol, XLogP of 4.95, 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)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 21011791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).