(E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide

C13H15N3O2S — CID 3240466

IUPAC(E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide
SMILESCCOc1ccc(N/C(SC)=C(/C#N)C(N)=O)cc1
InChIInChI=1S/C13H15N3O2S/c1-3-18-10-6-4-9(5-7-10)16-13(19-2)11(8-14)12(15)17/h4-7,16H,3H2,1-2H3,(H2,15,17)/b13-11+
InChIKeyGBPLUWXEPKZSLL-ACCUITESSA-N
MW277.35 g/mol
LogP2.08
Rot. Bonds6

About (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide

(E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide (PubChem CID 3240466) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide
PubChem CID3240466
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide
SMILESCCOc1ccc(N/C(SC)=C(/C#N)C(N)=O)cc1
InChIInChI=1S/C13H15N3O2S/c1-3-18-10-6-4-9(5-7-10)16-13(19-2)11(8-14)12(15)17/h4-7,16H,3H2,1-2H3,(H2,15,17)/b13-11+
InChIKeyGBPLUWXEPKZSLL-ACCUITESSA-N
XLogP2.08
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide (CID 3240466) is (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide is CCOc1ccc(N/C(SC)=C(/C#N)C(N)=O)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide?
The InChIKey is GBPLUWXEPKZSLL-ACCUITESSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-18-10-6-4-9(5-7-10)16-13(19-2)11(8-14)12(15)17/h4-7,16H,3H2,1-2H3,(H2,15,17)/b13-11+.
What are the key properties of (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide?
(E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide has a molecular weight of 277.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-ethoxyanilino)-3-methylsulfanylprop-2-enamide is sourced from PubChem (CID 3240466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).