ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile

C19H22N2S — CID 144776165

IUPACethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1cc(C)cc(-c2ccsc2)c1.CC
InChIInChI=1S/C17H16N2S.C2H6/c1-4-16(17(10-18)19-3)15-8-12(2)7-14(9-15)13-5-6-20-11-13;1-2/h4-9,11,19H,1H2,2-3H3;1-2H3/b17-16+;
InChIKeyRJLUXCKQKOOEJH-CMBBICFISA-N
MW310.47 g/mol
LogP5.39
Rot. Bonds4

About ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile

ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile (PubChem CID 144776165) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Nameethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile
PubChem CID144776165
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Nameethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1cc(C)cc(-c2ccsc2)c1.CC
InChIInChI=1S/C17H16N2S.C2H6/c1-4-16(17(10-18)19-3)15-8-12(2)7-14(9-15)13-5-6-20-11-13;1-2/h4-9,11,19H,1H2,2-3H3;1-2H3/b17-16+;
InChIKeyRJLUXCKQKOOEJH-CMBBICFISA-N
XLogP5.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile?
The IUPAC name of ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile (CID 144776165) is ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile.
What is the SMILES notation for ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile?
The canonical SMILES for ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile is C=C/C(=C(/C#N)NC)c1cc(C)cc(-c2ccsc2)c1.CC.
What is the InChIKey of ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile?
The InChIKey is RJLUXCKQKOOEJH-CMBBICFISA-N. The full InChI is InChI=1S/C17H16N2S.C2H6/c1-4-16(17(10-18)19-3)15-8-12(2)7-14(9-15)13-5-6-20-11-13;1-2/h4-9,11,19H,1H2,2-3H3;1-2H3/b17-16+;.
What are the key properties of ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile?
ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile has a molecular weight of 310.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile is sourced from PubChem (CID 144776165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).