4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C23H22N2O3S — CID 100544055

IUPAC4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2)cc1
InChIInChI=1S/C23H22N2O3S/c1-17-9-11-18(12-10-17)22(26)25-21(16-20-8-5-15-29-20)23(27)24-13-14-28-19-6-3-2-4-7-19/h2-12,15-16H,13-14H2,1H3,(H,24,27)(H,25,26)/b21-16-
InChIKeyIBAMIPXKJPWIIO-PGMHBOJBSA-N
MW406.51 g/mol
LogP4.02
Rot. Bonds8

About 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100544055) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100544055
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2)cc1
InChIInChI=1S/C23H22N2O3S/c1-17-9-11-18(12-10-17)22(26)25-21(16-20-8-5-15-29-20)23(27)24-13-14-28-19-6-3-2-4-7-19/h2-12,15-16H,13-14H2,1H3,(H,24,27)(H,25,26)/b21-16-
InChIKeyIBAMIPXKJPWIIO-PGMHBOJBSA-N
XLogP4.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100557918
N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100560925
N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263
3-methyl-N-[(Z)-3-[2-(3-methylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100548453
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100750099
4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100761221
3,4-dimethoxy-N-[(Z)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100564907
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100640069
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
N-[(Z)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100611053
N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100774588

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100544055) is 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is IBAMIPXKJPWIIO-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-17-9-11-18(12-10-17)22(26)25-21(16-20-8-5-15-29-20)23(27)24-13-14-28-19-6-3-2-4-7-19/h2-12,15-16H,13-14H2,1H3,(H,24,27)(H,25,26)/b21-16-.
What are the key properties of 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 406.51 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100544055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).