methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate

C14H20N2O2S — CID 114198562

IUPACmethyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN1CCSC(C)C1C
InChIInChI=1S/C14H20N2O2S/c1-10-11(2)19-8-7-16(10)9-13-12(14(17)18-3)5-4-6-15-13/h4-6,10-11H,7-9H2,1-3H3
InChIKeyQOBCNOCKVVTFHM-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.19
Rot. Bonds3

About methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate

methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate (PubChem CID 114198562) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate
PubChem CID114198562
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN1CCSC(C)C1C
InChIInChI=1S/C14H20N2O2S/c1-10-11(2)19-8-7-16(10)9-13-12(14(17)18-3)5-4-6-15-13/h4-6,10-11H,7-9H2,1-3H3
InChIKeyQOBCNOCKVVTFHM-UHFFFAOYSA-N
XLogP2.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-ethylpiperazin-1-yl)methyl]pyridine-3-carboxylate
CID 114198428
methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate
CID 114198518
methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate
CID 115756205
methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate
CID 114198478
methyl 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]pyridine-3-carboxylate
CID 114198822
methyl 2-(2-ethylthiomorpholin-4-yl)pyridine-3-carboxylate
CID 75522930
2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 114198575
2-[(2-methylpiperidin-1-yl)methyl]pyridine-3-carboxylic acid
CID 82187666
methyl 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]pyridine-3-carboxylate
CID 114198493
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-(3-piperazin-1-ylpropyl)pyridine-3-carboxylate
CID 141006469
methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate
CID 114198927

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate (CID 114198562) is methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CN1CCSC(C)C1C.
What is the InChIKey of methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate?
The InChIKey is QOBCNOCKVVTFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-11(2)19-8-7-16(10)9-13-12(14(17)18-3)5-4-6-15-13/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate?
methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 114198562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).