2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate

C23H33N3O6S — CID 162120428

IUPAC2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate
SMILESCCOC(=O)CC#N.CCOC(=O)c1c(N)sc2c1C1CN(C(=O)OC(C)(C)C)CC1CC2
InChIInChI=1S/C18H26N2O4S.C5H7NO2/c1-5-23-16(21)14-13-11-9-20(17(22)24-18(2,3)4)8-10(11)6-7-12(13)25-15(14)19;1-2-8-5(7)3-4-6/h10-11H,5-9,19H2,1-4H3;2-3H2,1H3
InChIKeyZHIJXAWZYQYJBT-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.87
Rot. Bonds4

About 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate

2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate (PubChem CID 162120428) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate.

Molecular Properties

Compound Name2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate
PubChem CID162120428
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate
SMILESCCOC(=O)CC#N.CCOC(=O)c1c(N)sc2c1C1CN(C(=O)OC(C)(C)C)CC1CC2
InChIInChI=1S/C18H26N2O4S.C5H7NO2/c1-5-23-16(21)14-13-11-9-20(17(22)24-18(2,3)4)8-10(11)6-7-12(13)25-15(14)19;1-2-8-5(7)3-4-6/h10-11H,5-9,19H2,1-4H3;2-3H2,1H3
InChIKeyZHIJXAWZYQYJBT-UHFFFAOYSA-N
XLogP3.87
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate?
The IUPAC name of 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate (CID 162120428) is 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate.
What is the SMILES notation for 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate?
The canonical SMILES for 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate is CCOC(=O)CC#N.CCOC(=O)c1c(N)sc2c1C1CN(C(=O)OC(C)(C)C)CC1CC2.
What is the InChIKey of 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate?
The InChIKey is ZHIJXAWZYQYJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S.C5H7NO2/c1-5-23-16(21)14-13-11-9-20(17(22)24-18(2,3)4)8-10(11)6-7-12(13)25-15(14)19;1-2-8-5(7)3-4-6/h10-11H,5-9,19H2,1-4H3;2-3H2,1H3.
What are the key properties of 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate?
2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate has a molecular weight of 479.60 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate;ethyl 2-cyanoacetate is sourced from PubChem (CID 162120428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).