methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate

C14H20N2O3S — CID 31839789

IUPACmethyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cccnc1SC
InChIInChI=1S/C14H20N2O3S/c1-19-12(17)8-4-3-5-9-15-13(18)11-7-6-10-16-14(11)20-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,18)
InChIKeyZCSWPUAHYCIOBT-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.27
Rot. Bonds8

About methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate

methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate (PubChem CID 31839789) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate
PubChem CID31839789
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cccnc1SC
InChIInChI=1S/C14H20N2O3S/c1-19-12(17)8-4-3-5-9-15-13(18)11-7-6-10-16-14(11)20-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,18)
InChIKeyZCSWPUAHYCIOBT-UHFFFAOYSA-N
XLogP2.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(2-methylpyridine-3-carbonyl)amino]hexanoate
CID 78951048
methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate
CID 113255495
2-methylsulfanyl-N-(2-methylsulfonylethyl)pyridine-3-carboxamide
CID 47230711
N-ethyl-2-methylsulfanylpyridine-3-carboxamide
CID 18712295
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
N-[3-[benzyl(methyl)amino]propyl]-2-methylsulfanylpyridine-3-carboxamide
CID 41306594
methyl 3-[(2-methylpyridine-3-carbonyl)amino]propanoate
CID 78950792
methyl 6-[(4-chloropyridine-3-carbonyl)amino]hexanoate
CID 103871236
methyl 6-[(3-fluoro-2-pyridinyl)amino]hexanoate
CID 62734562
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
N-[(2R)-2-hydroxypropyl]-2-methylsulfanylpyridine-3-carboxamide
CID 83032320
N-(2-methylprop-2-enyl)-2-methylsulfanylpyridine-3-carboxamide
CID 114618909

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate (CID 31839789) is methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cccnc1SC.
What is the InChIKey of methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate?
The InChIKey is ZCSWPUAHYCIOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-12(17)8-4-3-5-9-15-13(18)11-7-6-10-16-14(11)20-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,18).
What are the key properties of methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate?
methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate has a molecular weight of 296.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate is sourced from PubChem (CID 31839789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).