5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid

C23H20FN3O3S — CID 68537389

IUPAC5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)cc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-14-18(23(28)29)10-17(11-25-14)30-9-3-2-4-20-21-19(12-31-22(21)27-13-26-20)15-5-7-16(24)8-6-15/h5-8,10-13H,2-4,9H2,1H3,(H,28,29)
InChIKeyBQWKHIKFRUDRMY-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.30
Rot. Bonds8

About 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid

5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid (PubChem CID 68537389) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid
PubChem CID68537389
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)cc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-14-18(23(28)29)10-17(11-25-14)30-9-3-2-4-20-21-19(12-31-22(21)27-13-26-20)15-5-7-16(24)8-6-15/h5-8,10-13H,2-4,9H2,1H3,(H,28,29)
InChIKeyBQWKHIKFRUDRMY-UHFFFAOYSA-N
XLogP5.30
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid (CID 68537389) is 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid is Cc1ncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)cc1C(=O)O.
What is the InChIKey of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid?
The InChIKey is BQWKHIKFRUDRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-14-18(23(28)29)10-17(11-25-14)30-9-3-2-4-20-21-19(12-31-22(21)27-13-26-20)15-5-7-16(24)8-6-15/h5-8,10-13H,2-4,9H2,1H3,(H,28,29).
What are the key properties of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid?
5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 68537389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).