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

C17H20N2O2S2 — CID 90678128

IUPAC2,2,11-trimethyl-15-propyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione
SMILESCCCN1C(=O)C23SSC1(C)C(=O)N2c1ccccc1C3(C)C
InChIInChI=1S/C17H20N2O2S2/c1-5-10-18-14(21)17-15(2,3)11-8-6-7-9-12(11)19(17)13(20)16(18,4)22-23-17/h6-9H,5,10H2,1-4H3
InChIKeyJGQAFYURTDRFSE-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.37
Rot. Bonds2

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

2,2,11-trimethyl-15-propyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione (PubChem CID 90678128) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2,2,11-trimethyl-15-propyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione.

Molecular Properties

Compound Name2,2,11-trimethyl-15-propyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione
PubChem CID90678128
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name2,2,11-trimethyl-15-propyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione
SMILESCCCN1C(=O)C23SSC1(C)C(=O)N2c1ccccc1C3(C)C
InChIInChI=1S/C17H20N2O2S2/c1-5-10-18-14(21)17-15(2,3)11-8-6-7-9-12(11)19(17)13(20)16(18,4)22-23-17/h6-9H,5,10H2,1-4H3
InChIKeyJGQAFYURTDRFSE-UHFFFAOYSA-N
XLogP3.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,11-trimethyl-15-propyl-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 2,2,11-trimethyl-15-propyl-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 2,2,11-trimethyl-15-propyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione (CID 90678128) is 2,2,11-trimethyl-15-propyl-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 2,2,11-trimethyl-15-propyl-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 2,2,11-trimethyl-15-propyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione is CCCN1C(=O)C23SSC1(C)C(=O)N2c1ccccc1C3(C)C.
What is the InChIKey of 2,2,11-trimethyl-15-propyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
The InChIKey is JGQAFYURTDRFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-5-10-18-14(21)17-15(2,3)11-8-6-7-9-12(11)19(17)13(20)16(18,4)22-23-17/h6-9H,5,10H2,1-4H3.
What are the key properties of 2,2,11-trimethyl-15-propyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione?
2,2,11-trimethyl-15-propyl-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 348.49 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,11-trimethyl-15-propyl-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 90678128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).