(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide

C20H21N3O3S — CID 108753135

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2[nH]cnc2-c2cccs2)cc1OC
InChIInChI=1S/C20H21N3O3S/c1-25-16-7-5-14(12-17(16)26-2)6-8-19(24)21-10-9-15-20(23-13-22-15)18-4-3-11-27-18/h3-8,11-13H,9-10H2,1-2H3,(H,21,24)(H,22,23)/b8-6+
InChIKeyQBTPSWKTGFLWKL-SOFGYWHQSA-N
MW383.47 g/mol
LogP3.53
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide (PubChem CID 108753135) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide
PubChem CID108753135
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2[nH]cnc2-c2cccs2)cc1OC
InChIInChI=1S/C20H21N3O3S/c1-25-16-7-5-14(12-17(16)26-2)6-8-19(24)21-10-9-15-20(23-13-22-15)18-4-3-11-27-18/h3-8,11-13H,9-10H2,1-2H3,(H,21,24)(H,22,23)/b8-6+
InChIKeyQBTPSWKTGFLWKL-SOFGYWHQSA-N
XLogP3.53
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-phenylmethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 108753193
2-bromo-3,4,5-trimethoxy-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide
CID 108753093
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43008208
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-(3,4-dimethoxyphenyl)-N-[(5-thiophen-2-ylfuran-2-yl)methyl]prop-2-enamide
CID 119101802
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1083517
(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 59736742
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
CID 7522136

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide (CID 108753135) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCc2[nH]cnc2-c2cccs2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide?
The InChIKey is QBTPSWKTGFLWKL-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-25-16-7-5-14(12-17(16)26-2)6-8-19(24)21-10-9-15-20(23-13-22-15)18-4-3-11-27-18/h3-8,11-13H,9-10H2,1-2H3,(H,21,24)(H,22,23)/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide has a molecular weight of 383.47 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 108753135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).