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

C25H26N2O3S — CID 100560925

IUPACN-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H26N2O3S/c1-17-6-9-20(10-7-17)24(28)27-23(16-22-5-4-14-31-22)25(29)26-12-13-30-21-11-8-18(2)19(3)15-21/h4-11,14-16H,12-13H2,1-3H3,(H,26,29)(H,27,28)/b23-16-
InChIKeyQKNWIXWVUZRXKN-KQWNVCNZSA-N
MW434.56 g/mol
LogP4.64
Rot. Bonds8

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

N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 100560925) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID100560925
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H26N2O3S/c1-17-6-9-20(10-7-17)24(28)27-23(16-22-5-4-14-31-22)25(29)26-12-13-30-21-11-8-18(2)19(3)15-21/h4-11,14-16H,12-13H2,1-3H3,(H,26,29)(H,27,28)/b23-16-
InChIKeyQKNWIXWVUZRXKN-KQWNVCNZSA-N
XLogP4.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.64
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-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100557918
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
3,4-dimethoxy-N-[(Z)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100564907
N-[(Z)-3-[1-(3,4-dimethylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133185059
N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100636467
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-[(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
N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100560842

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (CID 100560925) is N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is QKNWIXWVUZRXKN-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-17-6-9-20(10-7-17)24(28)27-23(16-22-5-4-14-31-22)25(29)26-12-13-30-21-11-8-18(2)19(3)15-21/h4-11,14-16H,12-13H2,1-3H3,(H,26,29)(H,27,28)/b23-16-.
What are the key properties of N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 434.56 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100560925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).