(E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide

C16H14FNOS — CID 2665688

IUPAC(E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C16H14FNOS/c1-20-15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2-11H,1H3,(H,18,19)/b9-8+
InChIKeyZGWSHTUWIDMNSQ-CMDGGOBGSA-N
MW287.36 g/mol
LogP4.20
Rot. Bonds4

About (E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide (PubChem CID 2665688) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
PubChem CID2665688
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name(E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C16H14FNOS/c1-20-15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2-11H,1H3,(H,18,19)/b9-8+
InChIKeyZGWSHTUWIDMNSQ-CMDGGOBGSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide (CID 2665688) is (E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide is CSc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is ZGWSHTUWIDMNSQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14FNOS/c1-20-15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2-11H,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 287.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 2665688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).