10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C13H16N2O2S — CID 10378134

IUPAC10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCN(CC)c1nc2sc3c(c2c(=O)o1)CCC3
InChIInChI=1S/C13H16N2O2S/c1-3-15(4-2)13-14-11-10(12(16)17-13)8-6-5-7-9(8)18-11/h3-7H2,1-2H3
InChIKeyGCQUOBKUEHYBMC-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.58
Rot. Bonds3

About 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 10378134) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID10378134
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCN(CC)c1nc2sc3c(c2c(=O)o1)CCC3
InChIInChI=1S/C13H16N2O2S/c1-3-15(4-2)13-14-11-10(12(16)17-13)8-6-5-7-9(8)18-11/h3-7H2,1-2H3
InChIKeyGCQUOBKUEHYBMC-UHFFFAOYSA-N
XLogP2.58
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 10378134) is 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCN(CC)c1nc2sc3c(c2c(=O)o1)CCC3.
What is the InChIKey of 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is GCQUOBKUEHYBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-15(4-2)13-14-11-10(12(16)17-13)8-6-5-7-9(8)18-11/h3-7H2,1-2H3.
What are the key properties of 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 264.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(diethylamino)-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 10378134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).