(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C21H20N2O3S — CID 59736742

IUPAC(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3cccs3)ccc2N)cc1OC
InChIInChI=1S/C21H20N2O3S/c1-25-18-9-5-14(12-19(18)26-2)6-10-21(24)23-17-13-15(7-8-16(17)22)20-4-3-11-27-20/h3-13H,22H2,1-2H3,(H,23,24)/b10-6+
InChIKeyXKCGUIQFQFWXTO-UXBLZVDNSA-N
MW380.47 g/mol
LogP4.67
Rot. Bonds6

About (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 59736742) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID59736742
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(-c3cccs3)ccc2N)cc1OC
InChIInChI=1S/C21H20N2O3S/c1-25-18-9-5-14(12-19(18)26-2)6-10-21(24)23-17-13-15(7-8-16(17)22)20-4-3-11-27-20/h3-13H,22H2,1-2H3,(H,23,24)/b10-6+
InChIKeyXKCGUIQFQFWXTO-UXBLZVDNSA-N
XLogP4.67
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide
CID 69101116
(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66894963
N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
(E)-N-(2-amino-5-thiophen-2-ylphenyl)but-2-enamide
CID 59737518
(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 59736851
[3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium
CID 140541716
(E)-3-(3,4-dimethoxyphenyl)-N-[(5-thiophen-2-ylfuran-2-yl)methyl]prop-2-enamide
CID 119101802
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520599
(E)-3-(3-amino-4-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39419191
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
(E)-N-[2-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 28865327
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
CID 121024701

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 59736742) is (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(-c3cccs3)ccc2N)cc1OC.
What is the InChIKey of (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is XKCGUIQFQFWXTO-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-25-18-9-5-14(12-19(18)26-2)6-10-21(24)23-17-13-15(7-8-16(17)22)20-4-3-11-27-20/h3-13H,22H2,1-2H3,(H,23,24)/b10-6+.
What are the key properties of (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 380.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 59736742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).