(Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

C20H22BrN3O2S — CID 1073588

IUPAC(Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCN(CC)c1cc(OC)c(/C=C(/C#N)C(=O)NCc2cccs2)cc1Br
InChIInChI=1S/C20H22BrN3O2S/c1-4-24(5-2)18-11-19(26-3)14(10-17(18)21)9-15(12-22)20(25)23-13-16-7-6-8-27-16/h6-11H,4-5,13H2,1-3H3,(H,23,25)/b15-9-
InChIKeyPYOMMMDFPDHVKX-DHDCSXOGSA-N
MW448.39 g/mol
LogP4.59
Rot. Bonds8

About (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

(Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 1073588) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID1073588
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name(Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCN(CC)c1cc(OC)c(/C=C(/C#N)C(=O)NCc2cccs2)cc1Br
InChIInChI=1S/C20H22BrN3O2S/c1-4-24(5-2)18-11-19(26-3)14(10-17(18)21)9-15(12-22)20(25)23-13-16-7-6-8-27-16/h6-11H,4-5,13H2,1-3H3,(H,23,25)/b15-9-
InChIKeyPYOMMMDFPDHVKX-DHDCSXOGSA-N
XLogP4.59
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851061
(E)-2-cyano-3-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 126201597
(E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851134
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
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1405179
(E)-2-cyano-3-(furan-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 787977
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 787972
(E)-3-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851116
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 3138112
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 1073588) is (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is CCN(CC)c1cc(OC)c(/C=C(/C#N)C(=O)NCc2cccs2)cc1Br.
What is the InChIKey of (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is PYOMMMDFPDHVKX-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-4-24(5-2)18-11-19(26-3)14(10-17(18)21)9-15(12-22)20(25)23-13-16-7-6-8-27-16/h6-11H,4-5,13H2,1-3H3,(H,23,25)/b15-9-.
What are the key properties of (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
(Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 448.39 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1073588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).