(E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide

C16H13F2NOS — CID 7770178

IUPAC(E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C16H13F2NOS/c1-21-13-6-2-11(3-7-13)4-9-16(20)19-15-10-12(17)5-8-14(15)18/h2-10H,1H3,(H,19,20)/b9-4+
InChIKeyPEMHLWUOXBBWSG-RUDMXATFSA-N
MW305.35 g/mol
LogP4.34
Rot. Bonds4

About (E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide

(E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 7770178) has the molecular formula C16H13F2NOS and a molecular weight of 305.35 g/mol. Its IUPAC name is (E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID7770178
Molecular FormulaC16H13F2NOS
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name(E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C16H13F2NOS/c1-21-13-6-2-11(3-7-13)4-9-16(20)19-15-10-12(17)5-8-14(15)18/h2-10H,1H3,(H,19,20)/b9-4+
InChIKeyPEMHLWUOXBBWSG-RUDMXATFSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 54.34
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)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 7770178) is (E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)Nc2cc(F)ccc2F)cc1.
What is the InChIKey of (E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is PEMHLWUOXBBWSG-RUDMXATFSA-N. The full InChI is InChI=1S/C16H13F2NOS/c1-21-13-6-2-11(3-7-13)4-9-16(20)19-15-10-12(17)5-8-14(15)18/h2-10H,1H3,(H,19,20)/b9-4+.
What are the key properties of (E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 305.35 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,5-difluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 7770178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).