methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C14H16FNO2S — CID 67533511

IUPACmethyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cccc(SC)c2F)CC1
InChIInChI=1S/C14H16FNO2S/c1-18-14(17)16-8-6-10(7-9-16)11-4-3-5-12(19-2)13(11)15/h3-6H,7-9H2,1-2H3
InChIKeyQRAWMXHLJNLNSR-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.40
Rot. Bonds2

About methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67533511) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67533511
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Namemethyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cccc(SC)c2F)CC1
InChIInChI=1S/C14H16FNO2S/c1-18-14(17)16-8-6-10(7-9-16)11-4-3-5-12(19-2)13(11)15/h3-6H,7-9H2,1-2H3
InChIKeyQRAWMXHLJNLNSR-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67533511) is methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC=C(c2cccc(SC)c2F)CC1.
What is the InChIKey of methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QRAWMXHLJNLNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-18-14(17)16-8-6-10(7-9-16)11-4-3-5-12(19-2)13(11)15/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67533511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).