(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C16H11F3N2OS — CID 958228

IUPAC(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H11F3N2OS/c1-10-6-7-23-14(10)8-11(9-20)15(22)21-13-5-3-2-4-12(13)16(17,18)19/h2-8H,1H3,(H,21,22)/b11-8+
InChIKeyORSDWGXQAWKFIN-DHZHZOJOSA-N
MW336.34 g/mol
LogP4.62
Rot. Bonds3

About (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 958228) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID958228
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H11F3N2OS/c1-10-6-7-23-14(10)8-11(9-20)15(22)21-13-5-3-2-4-12(13)16(17,18)19/h2-8H,1H3,(H,21,22)/b11-8+
InChIKeyORSDWGXQAWKFIN-DHZHZOJOSA-N
XLogP4.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.62
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

(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(Z)-2-cyano-3-(2-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 51167138
(Z)-2-cyano-N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 19183490
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55578568
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
(E)-2-cyano-N-[2-(trifluoromethyl)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 27103001
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823064
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822853
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 2132194
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18289861

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 958228) is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ORSDWGXQAWKFIN-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c1-10-6-7-23-14(10)8-11(9-20)15(22)21-13-5-3-2-4-12(13)16(17,18)19/h2-8H,1H3,(H,21,22)/b11-8+.
What are the key properties of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 336.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 958228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).