[(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate

C18H14FNO2S — CID 56528272

IUPAC[(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OC(c2cccc(F)c2)c2ccccn2)s1
InChIInChI=1S/C18H14FNO2S/c1-12-8-9-16(23-12)18(21)22-17(15-7-2-3-10-20-15)13-5-4-6-14(19)11-13/h2-11,17H,1H3
InChIKeyDODOCCDPFUHOHQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.54
Rot. Bonds4

About [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate

[(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate (PubChem CID 56528272) has the molecular formula C18H14FNO2S and a molecular weight of 327.38 g/mol. Its IUPAC name is [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate
PubChem CID56528272
Molecular FormulaC18H14FNO2S
Molecular Weight327.38 g/mol
Exact Mass327.07
IUPAC Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OC(c2cccc(F)c2)c2ccccn2)s1
InChIInChI=1S/C18H14FNO2S/c1-12-8-9-16(23-12)18(21)22-17(15-7-2-3-10-20-15)13-5-4-6-14(19)11-13/h2-11,17H,1H3
InChIKeyDODOCCDPFUHOHQ-UHFFFAOYSA-N
XLogP4.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3-fluorophenyl)-pyridin-2-ylmethyl] 6-methoxypyridine-2-carboxylate
CID 71859545
[(3-fluorophenyl)-pyridin-2-ylmethyl] 3-(4-fluorophenyl)propanoate
CID 56528264
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 56528338
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate
CID 56528308
[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(2-methylindol-1-yl)acetate
CID 56528275
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 56528329
[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 60615686
lithium;[(4-fluorophenyl)-pyridin-2-ylmethyl] acetate;hydroxide
CID 174704336
[phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate
CID 47020542
(1R)-1-(3-fluorophenyl)-N-(1-pyridin-2-ylethyl)ethanamine
CID 81367216
1-(3-fluorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]ethanamine
CID 81402285
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate
CID 9415083

Frequently Asked Questions

What is the IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate (CID 56528272) is [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OC(c2cccc(F)c2)c2ccccn2)s1.
What is the InChIKey of [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is DODOCCDPFUHOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S/c1-12-8-9-16(23-12)18(21)22-17(15-7-2-3-10-20-15)13-5-4-6-14(19)11-13/h2-11,17H,1H3.
What are the key properties of [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate?
[(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 56528272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).