(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C15H8BrF3N2OS — CID 55578568

IUPAC(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1csc(Br)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H8BrF3N2OS/c16-13-6-9(8-23-13)5-10(7-20)14(22)21-12-4-2-1-3-11(12)15(17,18)19/h1-6,8H,(H,21,22)/b10-5+
InChIKeyZXZLLNYVSMRVDS-BJMVGYQFSA-N
MW401.21 g/mol
LogP5.08
Rot. Bonds3

About (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 55578568) has the molecular formula C15H8BrF3N2OS and a molecular weight of 401.21 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID55578568
Molecular FormulaC15H8BrF3N2OS
Molecular Weight401.21 g/mol
Exact Mass399.95
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1csc(Br)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H8BrF3N2OS/c16-13-6-9(8-23-13)5-10(7-20)14(22)21-12-4-2-1-3-11(12)15(17,18)19/h1-6,8H,(H,21,22)/b10-5+
InChIKeyZXZLLNYVSMRVDS-BJMVGYQFSA-N
XLogP5.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.21
LogP ≤ 55.08
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)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 86925058
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 958228
(Z)-2-cyano-3-(2-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 51167138
(Z)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005741
2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
CID 6307896
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18289861
(E)-2-cyano-N-[2-(trifluoromethyl)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 27103001
(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27395232

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 55578568) is (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1csc(Br)c1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZXZLLNYVSMRVDS-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H8BrF3N2OS/c16-13-6-9(8-23-13)5-10(7-20)14(22)21-12-4-2-1-3-11(12)15(17,18)19/h1-6,8H,(H,21,22)/b10-5+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 401.21 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55578568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).