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

C22H18FN3O3S — CID 11655744

IUPAC5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C22H18FN3O3S/c23-16-6-4-14(5-7-16)18-12-30-21-20(18)19(25-13-26-21)3-1-2-8-29-17-9-15(22(27)28)10-24-11-17/h4-7,9-13H,1-3,8H2,(H,27,28)
InChIKeyLVVYRCRSMLLRCI-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.99
Rot. Bonds8

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

5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid (PubChem CID 11655744) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid
PubChem CID11655744
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C22H18FN3O3S/c23-16-6-4-14(5-7-16)18-12-30-21-20(18)19(25-13-26-21)3-1-2-8-29-17-9-15(22(27)28)10-24-11-17/h4-7,9-13H,1-3,8H2,(H,27,28)
InChIKeyLVVYRCRSMLLRCI-UHFFFAOYSA-N
XLogP4.99
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.99
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]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid (CID 11655744) is 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid is O=C(O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid?
The InChIKey is LVVYRCRSMLLRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-16-6-4-14(5-7-16)18-12-30-21-20(18)19(25-13-26-21)3-1-2-8-29-17-9-15(22(27)28)10-24-11-17/h4-7,9-13H,1-3,8H2,(H,27,28).
What are the key properties of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid?
5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 4.99, 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 11655744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).