N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide

C24H23N3O4S — CID 3093225

IUPACN-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=C(C)c2cccs2)cc1OC
InChIInChI=1S/C24H23N3O4S/c1-16(22-10-7-13-32-22)26-27-24(29)19(25-23(28)18-8-5-4-6-9-18)14-17-11-12-20(30-2)21(15-17)31-3/h4-15H,1-3H3,(H,25,28)(H,27,29)
InChIKeyTWNJGZOEGZUGLG-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.08
Rot. Bonds8

About N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide

N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide (PubChem CID 3093225) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
PubChem CID3093225
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=C(C)c2cccs2)cc1OC
InChIInChI=1S/C24H23N3O4S/c1-16(22-10-7-13-32-22)26-27-24(29)19(25-23(28)18-8-5-4-6-9-18)14-17-11-12-20(30-2)21(15-17)31-3/h4-15H,1-3H3,(H,25,28)(H,27,29)
InChIKeyTWNJGZOEGZUGLG-UHFFFAOYSA-N
XLogP4.08
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 129441270
N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 6062175
N-[1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 4299332
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402037
N-[3-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]benzamide
CID 146048392
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129440735
N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 135822111
N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3093122
3-bromo-4-methoxy-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5259004

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide (CID 3093225) is N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=C(C)c2cccs2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The InChIKey is TWNJGZOEGZUGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-16(22-10-7-13-32-22)26-27-24(29)19(25-23(28)18-8-5-4-6-9-18)14-17-11-12-20(30-2)21(15-17)31-3/h4-15H,1-3H3,(H,25,28)(H,27,29).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 3093225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).