N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

C25H26N2O3S — CID 100557918

IUPACN-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-19-8-12-21(13-9-19)30-15-14-26-25(29)23(17-22-5-4-16-31-22)27-24(28)20-10-6-18(2)7-11-20/h4-13,16-17H,3,14-15H2,1-2H3,(H,26,29)(H,27,28)/b23-17-
InChIKeyODSKJGFBENOKMC-QJOMJCCJSA-N
MW434.56 g/mol
LogP4.59
Rot. Bonds9

About N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 100557918) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID100557918
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-19-8-12-21(13-9-19)30-15-14-26-25(29)23(17-22-5-4-16-31-22)27-24(28)20-10-6-18(2)7-11-20/h4-13,16-17H,3,14-15H2,1-2H3,(H,26,29)(H,27,28)/b23-17-
InChIKeyODSKJGFBENOKMC-QJOMJCCJSA-N
XLogP4.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.59
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

4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544055
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
3,4-dimethoxy-N-[(Z)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100564907
3-methyl-N-[(Z)-3-[2-(3-methylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100548453
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100761221
N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100750099
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-[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-[2-(4-ethylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100557865
3-methyl-N-[(Z)-3-[1-(4-methylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184847

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (CID 100557918) is N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is CCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is ODSKJGFBENOKMC-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-3-19-8-12-21(13-9-19)30-15-14-26-25(29)23(17-22-5-4-16-31-22)27-24(28)20-10-6-18(2)7-11-20/h4-13,16-17H,3,14-15H2,1-2H3,(H,26,29)(H,27,28)/b23-17-.
What are the key properties of N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 434.56 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100557918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).