(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

C17H15BrN2O3S — CID 94851061

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C17H15BrN2O3S/c1-22-15-7-11(14(18)8-16(15)23-2)6-12(9-19)17(21)20-10-13-4-3-5-24-13/h3-8H,10H2,1-2H3,(H,20,21)/b12-6+
InChIKeyGNFIXMNSKAEVCX-WUXMJOGZSA-N
MW407.29 g/mol
LogP3.75
Rot. Bonds6

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 94851061) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID94851061
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C17H15BrN2O3S/c1-22-15-7-11(14(18)8-16(15)23-2)6-12(9-19)17(21)20-10-13-4-3-5-24-13/h3-8H,10H2,1-2H3,(H,20,21)/b12-6+
InChIKeyGNFIXMNSKAEVCX-WUXMJOGZSA-N
XLogP3.75
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)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

(E)-2-cyano-3-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 126201597
(Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1073588
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851134
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713839
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
CID 4265392
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
CID 21167519
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 126203211
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 94851061) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is COc1cc(Br)c(/C=C(\C#N)C(=O)NCc2cccs2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is GNFIXMNSKAEVCX-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-22-15-7-11(14(18)8-16(15)23-2)6-12(9-19)17(21)20-10-13-4-3-5-24-13/h3-8H,10H2,1-2H3,(H,20,21)/b12-6+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 407.29 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 94851061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).