(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C18H13F3N2O2S — CID 1115542

IUPAC(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-25-15-6-2-12(3-7-15)10-13(11-22)17(24)23-14-4-8-16(9-5-14)26-18(19,20)21/h2-10H,1H3,(H,23,24)/b13-10+
InChIKeyGIWAVBPEUDJYKX-JLHYYAGUSA-N
MW378.38 g/mol
LogP4.85
Rot. Bonds5

About (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 1115542) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID1115542
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-25-15-6-2-12(3-7-15)10-13(11-22)17(24)23-14-4-8-16(9-5-14)26-18(19,20)21/h2-10H,1H3,(H,23,24)/b13-10+
InChIKeyGIWAVBPEUDJYKX-JLHYYAGUSA-N
XLogP4.85
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 2831228
4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24542247
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 18226576
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
(E)-2-cyano-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542437
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 132805801
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542423
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 1115542) is (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is GIWAVBPEUDJYKX-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-25-15-6-2-12(3-7-15)10-13(11-22)17(24)23-14-4-8-16(9-5-14)26-18(19,20)21/h2-10H,1H3,(H,23,24)/b13-10+.
What are the key properties of (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 378.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 1115542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).