ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate

C23H16F2N2O5S — CID 110496214

IUPACethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C23H16F2N2O5S/c1-2-32-23(31)17-10-13(11-27-21(29)14-5-3-4-6-15(14)22(27)30)33-20(17)26-19(28)16-9-12(24)7-8-18(16)25/h3-10H,2,11H2,1H3,(H,26,28)
InChIKeyFZVKJYNPYKQWHF-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.25
Rot. Bonds6

About ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate

ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (PubChem CID 110496214) has the molecular formula C23H16F2N2O5S and a molecular weight of 470.45 g/mol. Its IUPAC name is ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
PubChem CID110496214
Molecular FormulaC23H16F2N2O5S
Molecular Weight470.45 g/mol
Exact Mass470.07
IUPAC Nameethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C23H16F2N2O5S/c1-2-32-23(31)17-10-13(11-27-21(29)14-5-3-4-6-15(14)22(27)30)33-20(17)26-19(28)16-9-12(24)7-8-18(16)25/h3-10H,2,11H2,1H3,(H,26,28)
InChIKeyFZVKJYNPYKQWHF-UHFFFAOYSA-N
XLogP4.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496069
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 110496073
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 110496170
ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496091
ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496175
ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496186
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 110496180
ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110504734
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 110496192
ethyl 2-[(2-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 759964
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 78779030
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide
CID 108744401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (CID 110496214) is ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1cc(F)ccc1F.
What is the InChIKey of ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The InChIKey is FZVKJYNPYKQWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O5S/c1-2-32-23(31)17-10-13(11-27-21(29)14-5-3-4-6-15(14)22(27)30)33-20(17)26-19(28)16-9-12(24)7-8-18(16)25/h3-10H,2,11H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 110496214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).