methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate

C13H18N2O3S — CID 114232879

IUPACmethyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate
SMILESCCCNC(=O)CSCc1ccc(C(=O)OC)cn1
InChIInChI=1S/C13H18N2O3S/c1-3-6-14-12(16)9-19-8-11-5-4-10(7-15-11)13(17)18-2/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,16)
InChIKeyDGYVSILFNUWTMS-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.63
Rot. Bonds7

About methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate

methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate (PubChem CID 114232879) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate
PubChem CID114232879
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate
SMILESCCCNC(=O)CSCc1ccc(C(=O)OC)cn1
InChIInChI=1S/C13H18N2O3S/c1-3-6-14-12(16)9-19-8-11-5-4-10(7-15-11)13(17)18-2/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,16)
InChIKeyDGYVSILFNUWTMS-UHFFFAOYSA-N
XLogP1.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 78786747
methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate
CID 107746223
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate
CID 114248126
2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-propylacetamide
CID 38640450
2-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-N-propylacetamide
CID 114234568
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015
N-(2-hydroxyethyl)-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 110901516
methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
CID 115359742
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide
CID 47103862

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate (CID 114232879) is methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate is CCCNC(=O)CSCc1ccc(C(=O)OC)cn1.
What is the InChIKey of methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate?
The InChIKey is DGYVSILFNUWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-6-14-12(16)9-19-8-11-5-4-10(7-15-11)13(17)18-2/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,16).
What are the key properties of methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate?
methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate has a molecular weight of 282.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 114232879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).