15-ethyl-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

C16H18N2O2S2 — CID 90678126

IUPAC15-ethyl-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
SMILESCCN1C(=O)C23SSC1(C)C(=O)N2c1ccccc1C3(C)C
InChIInChI=1S/C16H18N2O2S2/c1-5-17-13(20)16-14(2,3)10-8-6-7-9-11(10)18(16)12(19)15(17,4)21-22-16/h6-9H,5H2,1-4H3
InChIKeyBRWNXIBYRFUVHD-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.98
Rot. Bonds1

About 15-ethyl-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-ethyl-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 90678126) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 15-ethyl-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-ethyl-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 CID90678126
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name15-ethyl-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
SMILESCCN1C(=O)C23SSC1(C)C(=O)N2c1ccccc1C3(C)C
InChIInChI=1S/C16H18N2O2S2/c1-5-17-13(20)16-14(2,3)10-8-6-7-9-11(10)18(16)12(19)15(17,4)21-22-16/h6-9H,5H2,1-4H3
InChIKeyBRWNXIBYRFUVHD-UHFFFAOYSA-N
XLogP2.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-ethyl-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-ethyl-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-ethyl-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 90678126) is 15-ethyl-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-ethyl-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-ethyl-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 CCN1C(=O)C23SSC1(C)C(=O)N2c1ccccc1C3(C)C.
What is the InChIKey of 15-ethyl-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 BRWNXIBYRFUVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-5-17-13(20)16-14(2,3)10-8-6-7-9-11(10)18(16)12(19)15(17,4)21-22-16/h6-9H,5H2,1-4H3.
What are the key properties of 15-ethyl-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-ethyl-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 334.47 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-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 90678126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).