(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide

C17H13FN2OS — CID 124661262

IUPAC(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C17H13FN2OS/c1-22-14-8-6-12(7-9-14)10-13(11-19)17(21)20-16-5-3-2-4-15(16)18/h2-10H,1H3,(H,20,21)/b13-10-
InChIKeyXJLDWEOTMOGJKD-RAXLEYEMSA-N
MW312.37 g/mol
LogP4.09
Rot. Bonds4

About (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide

(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 124661262) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID124661262
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C17H13FN2OS/c1-22-14-8-6-12(7-9-14)10-13(11-19)17(21)20-16-5-3-2-4-15(16)18/h2-10H,1H3,(H,20,21)/b13-10-
InChIKeyXJLDWEOTMOGJKD-RAXLEYEMSA-N
XLogP4.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.09
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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Related Compounds

2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911689
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178
[4-[2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4581544
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
(Z)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126102160
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542423
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895
2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 958220
2-cyano-N-(2-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 842183
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 124661262) is (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is XJLDWEOTMOGJKD-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H13FN2OS/c1-22-14-8-6-12(7-9-14)10-13(11-19)17(21)20-16-5-3-2-4-15(16)18/h2-10H,1H3,(H,20,21)/b13-10-.
What are the key properties of (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 312.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 124661262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).