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

C22H18FN3O4S — CID 11503064

IUPACmethyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C22H18FN3O4S/c1-28-22(27)15-9-17(11-24-10-15)29-7-2-8-30-20-19-18(12-31-21(19)26-13-25-20)14-3-5-16(23)6-4-14/h3-6,9-13H,2,7-8H2,1H3
InChIKeyLOPHXLFTQMIZNE-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.53
Rot. Bonds8

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

methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate (PubChem CID 11503064) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate
PubChem CID11503064
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Namemethyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C22H18FN3O4S/c1-28-22(27)15-9-17(11-24-10-15)29-7-2-8-30-20-19-18(12-31-21(19)26-13-25-20)14-3-5-16(23)6-4-14/h3-6,9-13H,2,7-8H2,1H3
InChIKeyLOPHXLFTQMIZNE-UHFFFAOYSA-N
XLogP4.53
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
CID 11663053
5-(4-fluorophenyl)-4-[3-(3-methoxyphenoxy)propoxy]thieno[2,3-d]pyrimidine
CID 11538792
5-(4-fluorophenyl)-4-(3-phenoxypropoxy)thieno[2,3-d]pyrimidine
CID 11668030
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanol
CID 68534883
1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one
CID 59145660
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
CID 2334773
N-butan-2-yl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 4005509
N-(2,5-difluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483830
methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate
CID 11662066
methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 9195748

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate (CID 11503064) is methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate?
The InChIKey is LOPHXLFTQMIZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-28-22(27)15-9-17(11-24-10-15)29-7-2-8-30-20-19-18(12-31-21(19)26-13-25-20)14-3-5-16(23)6-4-14/h3-6,9-13H,2,7-8H2,1H3.
What are the key properties of methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate?
methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate is sourced from PubChem (CID 11503064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).