(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide

C17H12F2N2O2S — CID 2383887

IUPAC(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H12F2N2O2S/c18-17(19)24-15-7-3-13(4-8-15)21-16(23)12(10-20)9-11-1-5-14(22)6-2-11/h1-9,17,22H,(H,21,23)/b12-9+
InChIKeySDHFWJLBXMXPGB-FMIVXFBMSA-N
MW346.36 g/mol
LogP4.25
Rot. Bonds5

About (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 2383887) has the molecular formula C17H12F2N2O2S and a molecular weight of 346.36 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID2383887
Molecular FormulaC17H12F2N2O2S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H12F2N2O2S/c18-17(19)24-15-7-3-13(4-8-15)21-16(23)12(10-20)9-11-1-5-14(22)6-2-11/h1-9,17,22H,(H,21,23)/b12-9+
InChIKeySDHFWJLBXMXPGB-FMIVXFBMSA-N
XLogP4.25
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095105
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 3557413
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3951523
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4786042
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9030007
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 18226576
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8014554
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide
CID 6038822
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 2094524

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide (CID 2383887) is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is SDHFWJLBXMXPGB-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H12F2N2O2S/c18-17(19)24-15-7-3-13(4-8-15)21-16(23)12(10-20)9-11-1-5-14(22)6-2-11/h1-9,17,22H,(H,21,23)/b12-9+.
What are the key properties of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 346.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 2383887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).