methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate

C13H16N2O4S — CID 54156394

IUPACmethyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)SC(C)=O)cn1
InChIInChI=1S/C13H16N2O4S/c1-8(16)20-13(2,3)12(18)15-9-5-6-10(14-7-9)11(17)19-4/h5-7H,1-4H3,(H,15,18)
InChIKeyOLIQAENCHCLVTE-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.87
Rot. Bonds4

About methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate

methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate (PubChem CID 54156394) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate
PubChem CID54156394
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)SC(C)=O)cn1
InChIInChI=1S/C13H16N2O4S/c1-8(16)20-13(2,3)12(18)15-9-5-6-10(14-7-9)11(17)19-4/h5-7H,1-4H3,(H,15,18)
InChIKeyOLIQAENCHCLVTE-UHFFFAOYSA-N
XLogP1.87
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-3-carboxylate
CID 54371881
methyl 5-[(6-methoxycarbonyl-3-pyridinyl)carbamoyl]pyridine-2-carboxylate
CID 166208657
methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate
CID 66802732
methyl 5-(prop-2-ynylamino)pyridine-2-carboxylate
CID 15079356
methyl 5-(2,4-dimethylpentanoylamino)pyridine-2-carboxylate
CID 170275874
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
carbon dioxide;methyl 5-methylpyridine-2-carboxylate
CID 157165111
methyl 5-chloropyridine-2-carboxylate
CID 11298216
methyl 5-bromopyridine-2-carboxylate
CID 7016458
5-acetamidopyridine-2-carboxylic acid
CID 5278292
[1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 169288588
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate (CID 54156394) is methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)C(C)(C)SC(C)=O)cn1.
What is the InChIKey of methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate?
The InChIKey is OLIQAENCHCLVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8(16)20-13(2,3)12(18)15-9-5-6-10(14-7-9)11(17)19-4/h5-7H,1-4H3,(H,15,18).
What are the key properties of methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate?
methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 54156394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).