ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

C20H20N2O5S — CID 3688283

IUPACethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)sc(C)c1C
InChIInChI=1S/C20H20N2O5S/c1-5-27-20(26)15-10(2)12(4)28-17(15)21-16(23)11(3)22-18(24)13-8-6-7-9-14(13)19(22)25/h6-9,11H,5H2,1-4H3,(H,21,23)
InChIKeyGBHLWCVZNDIVNH-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3688283) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3688283
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)sc(C)c1C
InChIInChI=1S/C20H20N2O5S/c1-5-27-20(26)15-10(2)12(4)28-17(15)21-16(23)11(3)22-18(24)13-8-6-7-9-14(13)19(22)25/h6-9,11H,5H2,1-4H3,(H,21,23)
InChIKeyGBHLWCVZNDIVNH-UHFFFAOYSA-N
XLogP3.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 51146422
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787602
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787603
ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43403954
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 4804978
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3338732
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 3350229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 3688283) is ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GBHLWCVZNDIVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-5-27-20(26)15-10(2)12(4)28-17(15)21-16(23)11(3)22-18(24)13-8-6-7-9-14(13)19(22)25/h6-9,11H,5H2,1-4H3,(H,21,23).
What are the key properties of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3688283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).