ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C15H15NO2S — CID 23117358

IUPACethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1cc(N)ccc1CC2
InChIInChI=1S/C15H15NO2S/c1-2-18-15(17)13-7-10-4-3-9-5-6-11(16)8-12(9)14(10)19-13/h5-8H,2-4,16H2,1H3
InChIKeyFYHQGVHOPMAFJT-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.27
Rot. Bonds2

About ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 23117358) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID23117358
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Nameethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1cc(N)ccc1CC2
InChIInChI=1S/C15H15NO2S/c1-2-18-15(17)13-7-10-4-3-9-5-6-11(16)8-12(9)14(10)19-13/h5-8H,2-4,16H2,1H3
InChIKeyFYHQGVHOPMAFJT-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 23117358) is ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is CCOC(=O)c1cc2c(s1)-c1cc(N)ccc1CC2.
What is the InChIKey of ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is FYHQGVHOPMAFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-2-18-15(17)13-7-10-4-3-9-5-6-11(16)8-12(9)14(10)19-13/h5-8H,2-4,16H2,1H3.
What are the key properties of ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 273.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 23117358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).