ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate

C13H13NO3S2 — CID 21039589

IUPACethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCc1cnoc1-2
InChIInChI=1S/C13H13NO3S2/c1-3-16-12(15)11-8-5-4-7-6-14-17-10(7)9(8)13(18-2)19-11/h6H,3-5H2,1-2H3
InChIKeyGTQZCEJJGWHENI-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.40
Rot. Bonds3

About ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate

ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate (PubChem CID 21039589) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate
PubChem CID21039589
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Nameethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCc1cnoc1-2
InChIInChI=1S/C13H13NO3S2/c1-3-16-12(15)11-8-5-4-7-6-14-17-10(7)9(8)13(18-2)19-11/h6H,3-5H2,1-2H3
InChIKeyGTQZCEJJGWHENI-UHFFFAOYSA-N
XLogP3.40
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate?
The IUPAC name of ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate (CID 21039589) is ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate.
What is the SMILES notation for ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate?
The canonical SMILES for ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate is CCOC(=O)c1sc(SC)c2c1CCc1cnoc1-2.
What is the InChIKey of ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate?
The InChIKey is GTQZCEJJGWHENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-3-16-12(15)11-8-5-4-7-6-14-17-10(7)9(8)13(18-2)19-11/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate?
ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate has a molecular weight of 295.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate is sourced from PubChem (CID 21039589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).