N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide

C26H23N3O3S — CID 69101116

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide
SMILESCOc1ccc(-c2ccc(C=CC(=O)Nc3cc(-c4cccs4)ccc3N)cn2)cc1OC
InChIInChI=1S/C26H23N3O3S/c1-31-23-11-8-18(15-24(23)32-2)21-10-5-17(16-28-21)6-12-26(30)29-22-14-19(7-9-20(22)27)25-4-3-13-33-25/h3-16H,27H2,1-2H3,(H,29,30)
InChIKeyGHTFQLKQNRMSGJ-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.73
Rot. Bonds7

About N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide

N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide (PubChem CID 69101116) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide
PubChem CID69101116
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide
SMILESCOc1ccc(-c2ccc(C=CC(=O)Nc3cc(-c4cccs4)ccc3N)cn2)cc1OC
InChIInChI=1S/C26H23N3O3S/c1-31-23-11-8-18(15-24(23)32-2)21-10-5-17(16-28-21)6-12-26(30)29-22-14-19(7-9-20(22)27)25-4-3-13-33-25/h3-16H,27H2,1-2H3,(H,29,30)
InChIKeyGHTFQLKQNRMSGJ-UHFFFAOYSA-N
XLogP5.73
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 59736742
(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)-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-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 108753135
(E)-3-(3,4-dimethoxyphenyl)-N-[(5-thiophen-2-ylfuran-2-yl)methyl]prop-2-enamide
CID 119101802
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
CID 121024701
pyridin-2-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
CID 89183253
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
CID 11453661

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide (CID 69101116) is N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide is COc1ccc(-c2ccc(C=CC(=O)Nc3cc(-c4cccs4)ccc3N)cn2)cc1OC.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is GHTFQLKQNRMSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-31-23-11-8-18(15-24(23)32-2)21-10-5-17(16-28-21)6-12-26(30)29-22-14-19(7-9-20(22)27)25-4-3-13-33-25/h3-16H,27H2,1-2H3,(H,29,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide?
N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 457.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 69101116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).