(E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile

C16H16N2OS — CID 144776655

IUPAC(E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile
SMILESCN/C(C#N)=C(\C)c1cc(OC)cc(-c2ccsc2)c1
InChIInChI=1S/C16H16N2OS/c1-11(16(9-17)18-2)13-6-14(8-15(7-13)19-3)12-4-5-20-10-12/h4-8,10,18H,1-3H3/b16-11+
InChIKeyIPSASTMVDGWIOK-LFIBNONCSA-N
MW284.38 g/mol
LogP3.90
Rot. Bonds4

About (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile

(E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile (PubChem CID 144776655) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile
PubChem CID144776655
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile
SMILESCN/C(C#N)=C(\C)c1cc(OC)cc(-c2ccsc2)c1
InChIInChI=1S/C16H16N2OS/c1-11(16(9-17)18-2)13-6-14(8-15(7-13)19-3)12-4-5-20-10-12/h4-8,10,18H,1-3H3/b16-11+
InChIKeyIPSASTMVDGWIOK-LFIBNONCSA-N
XLogP3.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile?
The IUPAC name of (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile (CID 144776655) is (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile?
The canonical SMILES for (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile is CN/C(C#N)=C(\C)c1cc(OC)cc(-c2ccsc2)c1.
What is the InChIKey of (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile?
The InChIKey is IPSASTMVDGWIOK-LFIBNONCSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11(16(9-17)18-2)13-6-14(8-15(7-13)19-3)12-4-5-20-10-12/h4-8,10,18H,1-3H3/b16-11+.
What are the key properties of (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile?
(E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile has a molecular weight of 284.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-5-thiophen-3-ylphenyl)-2-(methylamino)but-2-enenitrile is sourced from PubChem (CID 144776655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).