tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

C22H21NO3S2 — CID 14770180

IUPACtert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1SCC2
InChIInChI=1S/C22H21NO3S2/c1-22(2,3)26-21(25)16-13-15(14-7-5-4-6-8-14)20(24)23-10-12-27-17-9-11-28-19(17)18(16)23/h4-9,11,13H,10,12H2,1-3H3
InChIKeyFYLQSZFMYWSMDP-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.30
Rot. Bonds2

About tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate (PubChem CID 14770180) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
PubChem CID14770180
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC Nametert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1SCC2
InChIInChI=1S/C22H21NO3S2/c1-22(2,3)26-21(25)16-13-15(14-7-5-4-6-8-14)20(24)23-10-12-27-17-9-11-28-19(17)18(16)23/h4-9,11,13H,10,12H2,1-3H3
InChIKeyFYLQSZFMYWSMDP-UHFFFAOYSA-N
XLogP5.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The IUPAC name of tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate (CID 14770180) is tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate.
What is the SMILES notation for tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The canonical SMILES for tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate is CC(C)(C)OC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1SCC2.
What is the InChIKey of tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The InChIKey is FYLQSZFMYWSMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-22(2,3)26-21(25)16-13-15(14-7-5-4-6-8-14)20(24)23-10-12-27-17-9-11-28-19(17)18(16)23/h4-9,11,13H,10,12H2,1-3H3.
What are the key properties of tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate is sourced from PubChem (CID 14770180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).