methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate

C12H17N3O3S — CID 114234205

IUPACmethyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)cnc1SCC(=O)NC(C)C
InChIInChI=1S/C12H17N3O3S/c1-7(2)15-10(16)6-19-11-9(12(17)18-3)4-8(13)5-14-11/h4-5,7H,6,13H2,1-3H3,(H,15,16)
InChIKeyJVWFQPMRKXHCEX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.07
Rot. Bonds5

About methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate

methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate (PubChem CID 114234205) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate
PubChem CID114234205
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Namemethyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)cnc1SCC(=O)NC(C)C
InChIInChI=1S/C12H17N3O3S/c1-7(2)15-10(16)6-19-11-9(12(17)18-3)4-8(13)5-14-11/h4-5,7H,6,13H2,1-3H3,(H,15,16)
InChIKeyJVWFQPMRKXHCEX-UHFFFAOYSA-N
XLogP1.07
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,5-diaminopyridine-3-carboxylate
CID 83792494
methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 114234207
methyl 5-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]pyridine-3-carboxylate
CID 114047780
methyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]pyridine-3-carboxylate
CID 114047408
5-amino-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 54917009
methyl 6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyrazine-2-carboxylate
CID 114233017
ethyl 5-amino-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylate
CID 114047771
5-amino-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]pyridine-3-carboxamide
CID 55005406
2-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 114235156
methyl 5-amino-2-[3-hydroxybutyl(methyl)amino]pyridine-3-carboxylate
CID 114047407
methyl 5-amino-2-[[3-(methylamino)-3-oxopropyl]amino]pyridine-3-carboxylate
CID 114047133
methyl 5-amino-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxylate
CID 114047485

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate (CID 114234205) is methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate is COC(=O)c1cc(N)cnc1SCC(=O)NC(C)C.
What is the InChIKey of methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is JVWFQPMRKXHCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7(2)15-10(16)6-19-11-9(12(17)18-3)4-8(13)5-14-11/h4-5,7H,6,13H2,1-3H3,(H,15,16).
What are the key properties of methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate?
methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 114234205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).