ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate

C13H14N2O3S — CID 801055

IUPACethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
SMILESCCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C13H14N2O3S/c1-2-18-10(16)6-15-7-14-12-11(13(15)17)8-4-3-5-9(8)19-12/h7H,2-6H2,1H3
InChIKeyBSNPBSNWKULNJU-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.51
Rot. Bonds3

About ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate

ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate (PubChem CID 801055) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
PubChem CID801055
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
SMILESCCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C13H14N2O3S/c1-2-18-10(16)6-15-7-14-12-11(13(15)17)8-4-3-5-9(8)19-12/h7H,2-6H2,1H3
InChIKeyBSNPBSNWKULNJU-UHFFFAOYSA-N
XLogP1.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate?
The IUPAC name of ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate (CID 801055) is ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate.
What is the SMILES notation for ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate?
The canonical SMILES for ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate is CCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC3.
What is the InChIKey of ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate?
The InChIKey is BSNPBSNWKULNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-18-10(16)6-15-7-14-12-11(13(15)17)8-4-3-5-9(8)19-12/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate?
ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate has a molecular weight of 278.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate is sourced from PubChem (CID 801055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).