15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione

C21H20N2O2S2 — CID 90678130

IUPAC15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione
SMILESCC12SSC3(C(=O)N1Cc1ccccc1)N(C2=O)c1ccccc1C3(C)C
InChIInChI=1S/C21H20N2O2S2/c1-19(2)15-11-7-8-12-16(15)23-17(24)20(3)22(13-14-9-5-4-6-10-14)18(25)21(19,23)27-26-20/h4-12H,13H2,1-3H3
InChIKeyZWJIYXOZYPXDIZ-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.16
Rot. Bonds2

About 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione

15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione (PubChem CID 90678130) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione.

Molecular Properties

Compound Name15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione
PubChem CID90678130
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione
SMILESCC12SSC3(C(=O)N1Cc1ccccc1)N(C2=O)c1ccccc1C3(C)C
InChIInChI=1S/C21H20N2O2S2/c1-19(2)15-11-7-8-12-16(15)23-17(24)20(3)22(13-14-9-5-4-6-10-14)18(25)21(19,23)27-26-20/h4-12H,13H2,1-3H3
InChIKeyZWJIYXOZYPXDIZ-UHFFFAOYSA-N
XLogP4.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
The IUPAC name of 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione (CID 90678130) is 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione.
What is the SMILES notation for 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
The canonical SMILES for 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione is CC12SSC3(C(=O)N1Cc1ccccc1)N(C2=O)c1ccccc1C3(C)C.
What is the InChIKey of 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
The InChIKey is ZWJIYXOZYPXDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-19(2)15-11-7-8-12-16(15)23-17(24)20(3)22(13-14-9-5-4-6-10-14)18(25)21(19,23)27-26-20/h4-12H,13H2,1-3H3.
What are the key properties of 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione has a molecular weight of 396.54 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-2,2,11-trimethyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione is sourced from PubChem (CID 90678130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).