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

C14H16N2O3S — CID 2791261

IUPACethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
SMILESCCOC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C14H16N2O3S/c1-3-19-14(18)8(2)16-7-15-12-11(13(16)17)9-5-4-6-10(9)20-12/h7-8H,3-6H2,1-2H3
InChIKeyHWAVHRUJRYVZQJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.07
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)propanoate

ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate (PubChem CID 2791261) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 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)propanoate.

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)propanoate
PubChem CID2791261
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
SMILESCCOC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C14H16N2O3S/c1-3-19-14(18)8(2)16-7-15-12-11(13(16)17)9-5-4-6-10(9)20-12/h7-8H,3-6H2,1-2H3
InChIKeyHWAVHRUJRYVZQJ-UHFFFAOYSA-N
XLogP2.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.07
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)propanoate?
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)propanoate (CID 2791261) is ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate.
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)propanoate?
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)propanoate is CCOC(=O)C(C)n1cnc2sc3c(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)propanoate?
The InChIKey is HWAVHRUJRYVZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-19-14(18)8(2)16-7-15-12-11(13(16)17)9-5-4-6-10(9)20-12/h7-8H,3-6H2,1-2H3.
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)propanoate?
ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate has a molecular weight of 292.36 g/mol, XLogP of 2.07, 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)propanoate is sourced from PubChem (CID 2791261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).