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

C23H20FN3O3S — CID 11647803

IUPACmethyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H20FN3O3S/c1-29-23(28)16-10-18(12-25-11-16)30-9-3-2-4-20-21-19(13-31-22(21)27-14-26-20)15-5-7-17(24)8-6-15/h5-8,10-14H,2-4,9H2,1H3
InChIKeyREMQACVQKFUNKD-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.08
Rot. Bonds8

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

methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate (PubChem CID 11647803) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
PubChem CID11647803
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Namemethyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H20FN3O3S/c1-29-23(28)16-10-18(12-25-11-16)30-9-3-2-4-20-21-19(13-31-22(21)27-14-26-20)15-5-7-17(24)8-6-15/h5-8,10-14H,2-4,9H2,1H3
InChIKeyREMQACVQKFUNKD-UHFFFAOYSA-N
XLogP5.08
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate (CID 11647803) is methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The InChIKey is REMQACVQKFUNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-29-23(28)16-10-18(12-25-11-16)30-9-3-2-4-20-21-19(13-31-22(21)27-14-26-20)15-5-7-17(24)8-6-15/h5-8,10-14H,2-4,9H2,1H3.
What are the key properties of methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate is sourced from PubChem (CID 11647803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).