(E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide

C17H15FN2OS — CID 24604492

IUPAC(E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H15FN2OS/c1-11(2)20-17(21)13(10-19)9-15-7-8-16(22-15)12-3-5-14(18)6-4-12/h3-9,11H,1-2H3,(H,20,21)/b13-9+
InChIKeySOSWMDFQDBCCMU-UKTHLTGXSA-N
MW314.39 g/mol
LogP3.99
Rot. Bonds4

About (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide

(E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide (PubChem CID 24604492) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide
PubChem CID24604492
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC Name(E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H15FN2OS/c1-11(2)20-17(21)13(10-19)9-15-7-8-16(22-15)12-3-5-14(18)6-4-12/h3-9,11H,1-2H3,(H,20,21)/b13-9+
InChIKeySOSWMDFQDBCCMU-UKTHLTGXSA-N
XLogP3.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide (CID 24604492) is (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide?
The InChIKey is SOSWMDFQDBCCMU-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-11(2)20-17(21)13(10-19)9-15-7-8-16(22-15)12-3-5-14(18)6-4-12/h3-9,11H,1-2H3,(H,20,21)/b13-9+.
What are the key properties of (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide?
(E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide has a molecular weight of 314.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 24604492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).