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

C20H20N2O5S — CID 110496073

IUPACethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)C(C)C
InChIInChI=1S/C20H20N2O5S/c1-4-27-20(26)15-9-12(28-17(15)21-16(23)11(2)3)10-22-18(24)13-7-5-6-8-14(13)19(22)25/h5-9,11H,4,10H2,1-3H3,(H,21,23)
InChIKeyPQWPNHYEMJVSDW-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.32
Rot. Bonds6

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

ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate (PubChem CID 110496073) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate
PubChem CID110496073
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)C(C)C
InChIInChI=1S/C20H20N2O5S/c1-4-27-20(26)15-9-12(28-17(15)21-16(23)11(2)3)10-22-18(24)13-7-5-6-8-14(13)19(22)25/h5-9,11H,4,10H2,1-3H3,(H,21,23)
InChIKeyPQWPNHYEMJVSDW-UHFFFAOYSA-N
XLogP3.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.32
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 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496091
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 110496170
ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496214
ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496186
ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496175
ethyl 2-(2-methylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095194
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-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate
CID 23882744
ethyl 5-ethyl-2-(2-methylbutanoylamino)thiophene-3-carboxylate
CID 43409835

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate (CID 110496073) is ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate is CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)C(C)C.
What is the InChIKey of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate?
The InChIKey is PQWPNHYEMJVSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-27-20(26)15-9-12(28-17(15)21-16(23)11(2)3)10-22-18(24)13-7-5-6-8-14(13)19(22)25/h5-9,11H,4,10H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate?
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 110496073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).