[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate

C26H22N2O5S — CID 46519679

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(NC(=O)c3ccco3)s2)c2ccccc2)c1
InChIInChI=1S/C26H22N2O5S/c1-16-10-11-17(2)19(15-16)27-25(30)23(18-7-4-3-5-8-18)33-26(31)21-12-13-22(34-21)28-24(29)20-9-6-14-32-20/h3-15,23H,1-2H3,(H,27,30)(H,28,29)
InChIKeyCFOGXJIMLWHBIF-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.75
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate (PubChem CID 46519679) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
PubChem CID46519679
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(NC(=O)c3ccco3)s2)c2ccccc2)c1
InChIInChI=1S/C26H22N2O5S/c1-16-10-11-17(2)19(15-16)27-25(30)23(18-7-4-3-5-8-18)33-26(31)21-12-13-22(34-21)28-24(29)20-9-6-14-32-20/h3-15,23H,1-2H3,(H,27,30)(H,28,29)
InChIKeyCFOGXJIMLWHBIF-UHFFFAOYSA-N
XLogP5.75
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 55510708
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18287735
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651207
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534264
(2-amino-2-oxo-1-phenylethyl) 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55495739
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55490857
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(furan-2-carbonylamino)benzoate
CID 16533705
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921020

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate (CID 46519679) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate is Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(NC(=O)c3ccco3)s2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The InChIKey is CFOGXJIMLWHBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-16-10-11-17(2)19(15-16)27-25(30)23(18-7-4-3-5-8-18)33-26(31)21-12-13-22(34-21)28-24(29)20-9-6-14-32-20/h3-15,23H,1-2H3,(H,27,30)(H,28,29).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 46519679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).