tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

C22H21NO4S2 — CID 14770187

IUPACtert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-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-c1sccc1S(=O)CC2
InChIInChI=1S/C22H21NO4S2/c1-22(2,3)27-21(25)16-13-15(14-7-5-4-6-8-14)20(24)23-10-12-29(26)17-9-11-28-19(17)18(16)23/h4-9,11,13H,10,12H2,1-3H3
InChIKeySQUFQLYMDBZCFH-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate (PubChem CID 14770187) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
PubChem CID14770187
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Nametert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-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-c1sccc1S(=O)CC2
InChIInChI=1S/C22H21NO4S2/c1-22(2,3)27-21(25)16-13-15(14-7-5-4-6-8-14)20(24)23-10-12-29(26)17-9-11-28-19(17)18(16)23/h4-9,11,13H,10,12H2,1-3H3
InChIKeySQUFQLYMDBZCFH-UHFFFAOYSA-N
XLogP4.32
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The IUPAC name of tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate (CID 14770187) is tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-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 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The canonical SMILES for tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-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-c1sccc1S(=O)CC2.
What is the InChIKey of tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The InChIKey is SQUFQLYMDBZCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-22(2,3)27-21(25)16-13-15(14-7-5-4-6-8-14)20(24)23-10-12-29(26)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 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate is sourced from PubChem (CID 14770187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).