ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate

C14H19NO2S — CID 58624944

IUPACethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate
SMILESCCOC(=O)N1CC2CCc3scc(C)c3C2C1
InChIInChI=1S/C14H19NO2S/c1-3-17-14(16)15-6-10-4-5-12-13(11(10)7-15)9(2)8-18-12/h8,10-11H,3-7H2,1-2H3
InChIKeyMOOCFOCPTNPTTJ-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.17
Rot. Bonds1

About ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate

ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate (PubChem CID 58624944) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate
PubChem CID58624944
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nameethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate
SMILESCCOC(=O)N1CC2CCc3scc(C)c3C2C1
InChIInChI=1S/C14H19NO2S/c1-3-17-14(16)15-6-10-4-5-12-13(11(10)7-15)9(2)8-18-12/h8,10-11H,3-7H2,1-2H3
InChIKeyMOOCFOCPTNPTTJ-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate?
The IUPAC name of ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate (CID 58624944) is ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate.
What is the SMILES notation for ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate?
The canonical SMILES for ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate is CCOC(=O)N1CC2CCc3scc(C)c3C2C1.
What is the InChIKey of ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate?
The InChIKey is MOOCFOCPTNPTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-3-17-14(16)15-6-10-4-5-12-13(11(10)7-15)9(2)8-18-12/h8,10-11H,3-7H2,1-2H3.
What are the key properties of ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate?
ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-1,3,3a,4,5,8b-hexahydrothieno[3,2-e]isoindole-2-carboxylate is sourced from PubChem (CID 58624944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).