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

C18H26N2O4S — CID 58624935

IUPAC2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate
SMILESCCOC(=O)c1c(N)sc2c1C1CN(C(=O)OC(C)(C)C)CC1CC2
InChIInChI=1S/C18H26N2O4S/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/h10-11H,5-9,19H2,1-4H3
InChIKeyZFTSGUUXMNOQDT-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.40
Rot. Bonds2

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

2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate (PubChem CID 58624935) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 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.

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
PubChem CID58624935
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate
SMILESCCOC(=O)c1c(N)sc2c1C1CN(C(=O)OC(C)(C)C)CC1CC2
InChIInChI=1S/C18H26N2O4S/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/h10-11H,5-9,19H2,1-4H3
InChIKeyZFTSGUUXMNOQDT-UHFFFAOYSA-N
XLogP3.40
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', '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?
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 (CID 58624935) is 2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate.
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?
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 is 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?
The InChIKey is ZFTSGUUXMNOQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/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/h10-11H,5-9,19H2,1-4H3.
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?
2-O-tert-butyl 8-O-ethyl 7-amino-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2,8-dicarboxylate has a molecular weight of 366.48 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 58624935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).