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

C24H22FN3O5S — CID 11663053

IUPACformic acid;methyl 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.O=CO
InChIInChI=1S/C23H20FN3O3S.CH2O2/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;2-1-3/h5-8,10-14H,2-4,9H2,1H3;1H,(H,2,3)
InChIKeyKNBMFNNOXPUHMH-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.78
Rot. Bonds8

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

formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate (PubChem CID 11663053) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
PubChem CID11663053
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Nameformic acid;methyl 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.O=CO
InChIInChI=1S/C23H20FN3O3S.CH2O2/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;2-1-3/h5-8,10-14H,2-4,9H2,1H3;1H,(H,2,3)
InChIKeyKNBMFNNOXPUHMH-UHFFFAOYSA-N
XLogP4.78
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The IUPAC name of formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate (CID 11663053) is formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate.
What is the SMILES notation for formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The canonical SMILES for formic acid;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.O=CO.
What is the InChIKey of formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The InChIKey is KNBMFNNOXPUHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S.CH2O2/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;2-1-3/h5-8,10-14H,2-4,9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate is sourced from PubChem (CID 11663053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).