(E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide

C15H11FN2OS — CID 175394271

IUPAC(E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(-c2ccc(C#N)c(F)c2)s1)C(N)=O
InChIInChI=1S/C15H11FN2OS/c1-9(15(18)19)6-12-4-5-14(20-12)10-2-3-11(8-17)13(16)7-10/h2-7H,1H3,(H2,18,19)/b9-6+
InChIKeyDJHIBMZXBPQLKT-RMKNXTFCSA-N
MW286.33 g/mol
LogP3.31
Rot. Bonds3

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

(E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide (PubChem CID 175394271) has the molecular formula C15H11FN2OS and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide
PubChem CID175394271
Molecular FormulaC15H11FN2OS
Molecular Weight286.33 g/mol
Exact Mass286.06
IUPAC Name(E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(-c2ccc(C#N)c(F)c2)s1)C(N)=O
InChIInChI=1S/C15H11FN2OS/c1-9(15(18)19)6-12-4-5-14(20-12)10-2-3-11(8-17)13(16)7-10/h2-7H,1H3,(H2,18,19)/b9-6+
InChIKeyDJHIBMZXBPQLKT-RMKNXTFCSA-N
XLogP3.31
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide (CID 175394271) is (E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide is C/C(=C\c1ccc(-c2ccc(C#N)c(F)c2)s1)C(N)=O.
What is the InChIKey of (E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide?
The InChIKey is DJHIBMZXBPQLKT-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H11FN2OS/c1-9(15(18)19)6-12-4-5-14(20-12)10-2-3-11(8-17)13(16)7-10/h2-7H,1H3,(H2,18,19)/b9-6+.
What are the key properties of (E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide?
(E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide has a molecular weight of 286.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 175394271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).