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

C24H23FN2O4S — CID 100549227

IUPACN-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H23FN2O4S/c1-30-21-10-7-17(14-22(21)31-2)23(28)27-20(15-19-4-3-13-32-19)24(29)26-12-11-16-5-8-18(25)9-6-16/h3-10,13-15H,11-12H2,1-2H3,(H,26,29)(H,27,28)/b20-15-
InChIKeyLRXYFQUBKPHSEY-HKWRFOASSA-N
MW454.52 g/mol
LogP4.03
Rot. Bonds9

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

N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide (PubChem CID 100549227) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
PubChem CID100549227
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC NameN-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H23FN2O4S/c1-30-21-10-7-17(14-22(21)31-2)23(28)27-20(15-19-4-3-13-32-19)24(29)26-12-11-16-5-8-18(25)9-6-16/h3-10,13-15H,11-12H2,1-2H3,(H,26,29)(H,27,28)/b20-15-
InChIKeyLRXYFQUBKPHSEY-HKWRFOASSA-N
XLogP4.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 133265147
3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544561
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100709729
3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide
CID 100602635
3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100602166
3,4-dimethoxy-N-[(Z)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100697152
3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133160086
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 5112379
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methoxybenzamide
CID 9391807
N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide (CID 100549227) is N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is LRXYFQUBKPHSEY-HKWRFOASSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-30-21-10-7-17(14-22(21)31-2)23(28)27-20(15-19-4-3-13-32-19)24(29)26-12-11-16-5-8-18(25)9-6-16/h3-10,13-15H,11-12H2,1-2H3,(H,26,29)(H,27,28)/b20-15-.
What are the key properties of N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 454.52 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 100549227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).