(E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide

C12H11F3N2OS — CID 167795054

IUPAC(E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccsc1C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c1-2-4-17-11(18)9(7-16)6-8-3-5-19-10(8)12(13,14)15/h3,5-6H,2,4H2,1H3,(H,17,18)/b9-6+
InChIKeyWJHKLLDFQRHOSB-RMKNXTFCSA-N
MW288.29 g/mol
LogP3.20
Rot. Bonds4

About (E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide

(E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide (PubChem CID 167795054) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is (E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide
PubChem CID167795054
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name(E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccsc1C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c1-2-4-17-11(18)9(7-16)6-8-3-5-19-10(8)12(13,14)15/h3,5-6H,2,4H2,1H3,(H,17,18)/b9-6+
InChIKeyWJHKLLDFQRHOSB-RMKNXTFCSA-N
XLogP3.20
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.20
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-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide (CID 167795054) is (E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide is CCCNC(=O)/C(C#N)=C/c1ccsc1C(F)(F)F.
What is the InChIKey of (E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide?
The InChIKey is WJHKLLDFQRHOSB-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-2-4-17-11(18)9(7-16)6-8-3-5-19-10(8)12(13,14)15/h3,5-6H,2,4H2,1H3,(H,17,18)/b9-6+.
What are the key properties of (E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide?
(E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide has a molecular weight of 288.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide is sourced from PubChem (CID 167795054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).