ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate

C12H10O4S — CID 45104332

IUPACethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2s1)OCO3
InChIInChI=1S/C12H10O4S/c1-2-14-12(13)11-4-7-3-8-9(16-6-15-8)5-10(7)17-11/h3-5H,2,6H2,1H3
InChIKeyDTJWYHCMYXXXGX-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.81
Rot. Bonds2

About ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate

ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate (PubChem CID 45104332) has the molecular formula C12H10O4S and a molecular weight of 250.27 g/mol. Its IUPAC name is ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Nameethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate
PubChem CID45104332
Molecular FormulaC12H10O4S
Molecular Weight250.27 g/mol
Exact Mass250.03
IUPAC Nameethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2s1)OCO3
InChIInChI=1S/C12H10O4S/c1-2-14-12(13)11-4-7-3-8-9(16-6-15-8)5-10(7)17-11/h3-5H,2,6H2,1H3
InChIKeyDTJWYHCMYXXXGX-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate?
The IUPAC name of ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate (CID 45104332) is ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate is CCOC(=O)c1cc2cc3c(cc2s1)OCO3.
What is the InChIKey of ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate?
The InChIKey is DTJWYHCMYXXXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-2-14-12(13)11-4-7-3-8-9(16-6-15-8)5-10(7)17-11/h3-5H,2,6H2,1H3.
What are the key properties of ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate?
ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 45104332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).