[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C17H15N3O3S — CID 8764903

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C17H15N3O3S/c1-24-16-14(8-5-10-19-16)17(22)23-12-15(21)20(11-9-18)13-6-3-2-4-7-13/h2-8,10H,11-12H2,1H3
InChIKeyDYNHMBJZFAWPMB-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.52
Rot. Bonds6

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8764903) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8764903
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C17H15N3O3S/c1-24-16-14(8-5-10-19-16)17(22)23-12-15(21)20(11-9-18)13-6-3-2-4-7-13/h2-8,10H,11-12H2,1H3
InChIKeyDYNHMBJZFAWPMB-UHFFFAOYSA-N
XLogP2.52
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867425
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509401
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 31105164
ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3991701
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765526
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 41475510

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8764903) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is DYNHMBJZFAWPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-24-16-14(8-5-10-19-16)17(22)23-12-15(21)20(11-9-18)13-6-3-2-4-7-13/h2-8,10H,11-12H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8764903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).