11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C13H16N2OS2 — CID 838869

IUPAC11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCSc1nc2sc3c(c2c(=O)n1CC)CCC3
InChIInChI=1S/C13H16N2OS2/c1-3-15-12(16)10-8-6-5-7-9(8)18-11(10)14-13(15)17-4-2/h3-7H2,1-2H3
InChIKeyBOWOBOIDGVSLQI-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.08
Rot. Bonds3

About 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 838869) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID838869
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCSc1nc2sc3c(c2c(=O)n1CC)CCC3
InChIInChI=1S/C13H16N2OS2/c1-3-15-12(16)10-8-6-5-7-9(8)18-11(10)14-13(15)17-4-2/h3-7H2,1-2H3
InChIKeyBOWOBOIDGVSLQI-UHFFFAOYSA-N
XLogP3.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 838869) is 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCSc1nc2sc3c(c2c(=O)n1CC)CCC3.
What is the InChIKey of 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is BOWOBOIDGVSLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-3-15-12(16)10-8-6-5-7-9(8)18-11(10)14-13(15)17-4-2/h3-7H2,1-2H3.
What are the key properties of 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 280.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 838869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).