ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate

C11H15NO2S — CID 58293757

IUPACethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate
SMILESCCOC(=O)N1CCCc2ccsc2C1
InChIInChI=1S/C11H15NO2S/c1-2-14-11(13)12-6-3-4-9-5-7-15-10(9)8-12/h5,7H,2-4,6,8H2,1H3
InChIKeyMJSQOPWAFDRCGP-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.65
Rot. Bonds1

About ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate

ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate (PubChem CID 58293757) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate
PubChem CID58293757
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nameethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate
SMILESCCOC(=O)N1CCCc2ccsc2C1
InChIInChI=1S/C11H15NO2S/c1-2-14-11(13)12-6-3-4-9-5-7-15-10(9)8-12/h5,7H,2-4,6,8H2,1H3
InChIKeyMJSQOPWAFDRCGP-UHFFFAOYSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate?
The IUPAC name of ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate (CID 58293757) is ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate.
What is the SMILES notation for ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate?
The canonical SMILES for ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate is CCOC(=O)N1CCCc2ccsc2C1.
What is the InChIKey of ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate?
The InChIKey is MJSQOPWAFDRCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-14-11(13)12-6-3-4-9-5-7-15-10(9)8-12/h5,7H,2-4,6,8H2,1H3.
What are the key properties of ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate?
ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate has a molecular weight of 225.31 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate is sourced from PubChem (CID 58293757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).