(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile

C14H7BrFNOS — CID 9337234

IUPAC(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cs1)C(=O)c1ccccc1F
InChIInChI=1S/C14H7BrFNOS/c15-10-6-11(19-8-10)5-9(7-17)14(18)12-3-1-2-4-13(12)16/h1-6,8H/b9-5+
InChIKeyQWOPPEQSDXKTMV-WEVVVXLNSA-N
MW336.19 g/mol
LogP4.44
Rot. Bonds3

About (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile

(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile (PubChem CID 9337234) has the molecular formula C14H7BrFNOS and a molecular weight of 336.19 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile
PubChem CID9337234
Molecular FormulaC14H7BrFNOS
Molecular Weight336.19 g/mol
Exact Mass334.94
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cs1)C(=O)c1ccccc1F
InChIInChI=1S/C14H7BrFNOS/c15-10-6-11(19-8-10)5-9(7-17)14(18)12-3-1-2-4-13(12)16/h1-6,8H/b9-5+
InChIKeyQWOPPEQSDXKTMV-WEVVVXLNSA-N
XLogP4.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.44
H-Bond Donors ≤ 50
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'}

Analyze (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile 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

(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911703
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337337
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068
(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 9337235
(Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
CID 95041770
ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
CID 678535
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99910341
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 7969380
(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337040
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 17376821
(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337062
ethyl 4-[(E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481298

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile (CID 9337234) is (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)cs1)C(=O)c1ccccc1F.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The InChIKey is QWOPPEQSDXKTMV-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H7BrFNOS/c15-10-6-11(19-8-10)5-9(7-17)14(18)12-3-1-2-4-13(12)16/h1-6,8H/b9-5+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile has a molecular weight of 336.19 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9337234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).