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

C13H19NO2S — CID 58157792

IUPACtert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccsc2C1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-7-4-5-10-6-8-17-11(10)9-14/h6,8H,4-5,7,9H2,1-3H3
InChIKeyGWCPHZFGFIIZPF-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.43
Rot. Bonds

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

tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate (PubChem CID 58157792) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate
PubChem CID58157792
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccsc2C1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-7-4-5-10-6-8-17-11(10)9-14/h6,8H,4-5,7,9H2,1-3H3
InChIKeyGWCPHZFGFIIZPF-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate?
The IUPAC name of tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate (CID 58157792) is tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccsc2C1.
What is the InChIKey of tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate?
The InChIKey is GWCPHZFGFIIZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-7-4-5-10-6-8-17-11(10)9-14/h6,8H,4-5,7,9H2,1-3H3.
What are the key properties of tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate?
tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate is sourced from PubChem (CID 58157792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).