ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C23H30N2O7S — CID 98283156

IUPACethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc(C)c1CC
InChIInChI=1S/C23H30N2O7S/c1-4-14-13(3)33-20(19(14)23(30)31-5-2)24-17(26)12-32-18(27)10-11-25-21(28)15-8-6-7-9-16(15)22(25)29/h15-16H,4-12H2,1-3H3,(H,24,26)/t15-,16-/m1/s1
InChIKeyKNDMIVJYJCLRIH-HZPDHXFCSA-N
MW478.57 g/mol
LogP2.84
Rot. Bonds9

About ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 98283156) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID98283156
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Nameethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc(C)c1CC
InChIInChI=1S/C23H30N2O7S/c1-4-14-13(3)33-20(19(14)23(30)31-5-2)24-17(26)12-32-18(27)10-11-25-21(28)15-8-6-7-9-16(15)22(25)29/h15-16H,4-12H2,1-3H3,(H,24,26)/t15-,16-/m1/s1
InChIKeyKNDMIVJYJCLRIH-HZPDHXFCSA-N
XLogP2.84
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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

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Related Compounds

ethyl 2-[[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3319911
ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 51724113
2-O-ethyl 4-O-methyl 5-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19590905
ethyl 2-[[2-(3-cyclohexylpropanoyloxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3275238
ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 98283276
ethyl (6R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98311002
ethyl (6R)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98311003
[2-(2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635390
ethyl 4-ethyl-5-methyl-2-[[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 55444307
[2-(4-chloroanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635506
methyl 4-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]benzoate
CID 7635498
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635359

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 98283156) is ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is KNDMIVJYJCLRIH-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-4-14-13(3)33-20(19(14)23(30)31-5-2)24-17(26)12-32-18(27)10-11-25-21(28)15-8-6-7-9-16(15)22(25)29/h15-16H,4-12H2,1-3H3,(H,24,26)/t15-,16-/m1/s1.
What are the key properties of ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 98283156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).