tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate

C21H23NO3S — CID 132515466

IUPACtert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate
SMILESCN1C(=O)c2sccc2CC(C(=O)OC(C)(C)C)/C=C\1c1ccccc1
InChIInChI=1S/C21H23NO3S/c1-21(2,3)25-20(24)16-12-15-10-11-26-18(15)19(23)22(4)17(13-16)14-8-6-5-7-9-14/h5-11,13,16H,12H2,1-4H3/b17-13-
InChIKeyPMQHSGZJLOJYGM-LGMDPLHJSA-N
MW369.49 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate

tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate (PubChem CID 132515466) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate
PubChem CID132515466
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Nametert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate
SMILESCN1C(=O)c2sccc2CC(C(=O)OC(C)(C)C)/C=C\1c1ccccc1
InChIInChI=1S/C21H23NO3S/c1-21(2,3)25-20(24)16-12-15-10-11-26-18(15)19(23)22(4)17(13-16)14-8-6-5-7-9-14/h5-11,13,16H,12H2,1-4H3/b17-13-
InChIKeyPMQHSGZJLOJYGM-LGMDPLHJSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate?
The IUPAC name of tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate (CID 132515466) is tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate?
The canonical SMILES for tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate is CN1C(=O)c2sccc2CC(C(=O)OC(C)(C)C)/C=C\1c1ccccc1.
What is the InChIKey of tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate?
The InChIKey is PMQHSGZJLOJYGM-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-21(2,3)25-20(24)16-12-15-10-11-26-18(15)19(23)22(4)17(13-16)14-8-6-5-7-9-14/h5-11,13,16H,12H2,1-4H3/b17-13-.
What are the key properties of tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate?
tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate is sourced from PubChem (CID 132515466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).