ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate

C23H26N2O7S — CID 98283276

IUPACethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C23H26N2O7S/c1-2-31-23(30)19-16(13-7-8-13)12-33-20(19)24-17(26)11-32-18(27)9-10-25-21(28)14-5-3-4-6-15(14)22(25)29/h3-4,12-15H,2,5-11H2,1H3,(H,24,26)/t14-,15-/m0/s1
InChIKeyRVMIIWAUGZSWFD-GJZGRUSLSA-N
MW474.54 g/mol
LogP2.63
Rot. Bonds9

About ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate

ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate (PubChem CID 98283276) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
PubChem CID98283276
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Nameethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C23H26N2O7S/c1-2-31-23(30)19-16(13-7-8-13)12-33-20(19)24-17(26)11-32-18(27)9-10-25-21(28)14-5-3-4-6-15(14)22(25)29/h3-4,12-15H,2,5-11H2,1H3,(H,24,26)/t14-,15-/m0/s1
InChIKeyRVMIIWAUGZSWFD-GJZGRUSLSA-N
XLogP2.63
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 9065788
ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 8552784
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554193
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
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
[2-(4-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645517
ethyl 4-cyclopropyl-2-[[2-(4-fluorobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2627168
ethyl 1-[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931147
ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 55425930
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350792
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is RVMIIWAUGZSWFD-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-2-31-23(30)19-16(13-7-8-13)12-33-20(19)24-17(26)11-32-18(27)9-10-25-21(28)14-5-3-4-6-15(14)22(25)29/h3-4,12-15H,2,5-11H2,1H3,(H,24,26)/t14-,15-/m0/s1.
What are the key properties of ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
ethyl 2-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.63, 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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 98283276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).