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

C21H26N2O7S — CID 19590905

IUPAC2-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
SMILESCCOC(=O)c1sc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c(C(=O)OC)c1C
InChIInChI=1S/C21H26N2O7S/c1-4-30-21(28)16-11(2)15(20(27)29-3)17(31-16)22-14(24)9-10-23-18(25)12-7-5-6-8-13(12)19(23)26/h12-13H,4-10H2,1-3H3,(H,22,24)
InChIKeyXCVDUIGOACDLME-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.52
Rot. Bonds7

About 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

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 (PubChem CID 19590905) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID19590905
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name2-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
SMILESCCOC(=O)c1sc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c(C(=O)OC)c1C
InChIInChI=1S/C21H26N2O7S/c1-4-30-21(28)16-11(2)15(20(27)29-3)17(31-16)22-14(24)9-10-23-18(25)12-7-5-6-8-13(12)19(23)26/h12-13H,4-10H2,1-3H3,(H,22,24)
InChIKeyXCVDUIGOACDLME-UHFFFAOYSA-N
XLogP2.52
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29092657
methyl 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19591035
methyl 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 98311567
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
methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate
CID 8928542
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-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19559592
2-O-ethyl 4-O-methyl 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543674
2-O-ethyl 4-O-methyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559895
2-O-cyclohexyl 4-O-ethyl 5-[(4-methoxy-4-oxobutanoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694353
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c(C(=O)OC)c1C.
What is the InChIKey of 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?
The InChIKey is XCVDUIGOACDLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-4-30-21(28)16-11(2)15(20(27)29-3)17(31-16)22-14(24)9-10-23-18(25)12-7-5-6-8-13(12)19(23)26/h12-13H,4-10H2,1-3H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 450.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19590905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).