methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate

C18H16N2O2S — CID 145002059

IUPACmethyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cnc3ccc(SC)cc3c2)c1
InChIInChI=1S/C18H16N2O2S/c1-22-18(21)13-5-6-19-15(9-13)8-12-7-14-10-16(23-2)3-4-17(14)20-11-12/h3-7,9-11H,8H2,1-2H3
InChIKeySZHSXOPHCVNTRA-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.73
Rot. Bonds4

About methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate

methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate (PubChem CID 145002059) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate
PubChem CID145002059
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Namemethyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cnc3ccc(SC)cc3c2)c1
InChIInChI=1S/C18H16N2O2S/c1-22-18(21)13-5-6-19-15(9-13)8-12-7-14-10-16(23-2)3-4-17(14)20-11-12/h3-7,9-11H,8H2,1-2H3
InChIKeySZHSXOPHCVNTRA-UHFFFAOYSA-N
XLogP3.73
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
CID 160814992
methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
CID 66731958
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111
methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
CID 66732080
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 118665159
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate
CID 159589260
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 159223251
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,4-difluorophenyl)methyl]pyridine-4-carboxylate
CID 162229810
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,6-difluorophenyl)methyl]pyridine-4-carboxylate
CID 158047939
methane;methyl 3-methylquinoline-6-carboxylate;(3-methylquinolin-6-yl)methanol
CID 158164435
6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
CID 158155260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate (CID 145002059) is methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2cnc3ccc(SC)cc3c2)c1.
What is the InChIKey of methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate?
The InChIKey is SZHSXOPHCVNTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-22-18(21)13-5-6-19-15(9-13)8-12-7-14-10-16(23-2)3-4-17(14)20-11-12/h3-7,9-11H,8H2,1-2H3.
What are the key properties of methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate?
methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 145002059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).