ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate

C13H14N2O5S — CID 10542966

IUPACethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2sc3c(c2c1=O)CCOC3
InChIInChI=1S/C13H14N2O5S/c1-2-20-9(16)5-15-12(17)10-7-3-4-19-6-8(7)21-11(10)14-13(15)18/h2-6H2,1H3,(H,14,18)
InChIKeyCBNCYRLHLJBBQS-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.39
Rot. Bonds3

About ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate

ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate (PubChem CID 10542966) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate
PubChem CID10542966
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Nameethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2sc3c(c2c1=O)CCOC3
InChIInChI=1S/C13H14N2O5S/c1-2-20-9(16)5-15-12(17)10-7-3-4-19-6-8(7)21-11(10)14-13(15)18/h2-6H2,1H3,(H,14,18)
InChIKeyCBNCYRLHLJBBQS-UHFFFAOYSA-N
XLogP0.39
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate?
The IUPAC name of ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate (CID 10542966) is ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate?
The canonical SMILES for ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate is CCOC(=O)Cn1c(=O)[nH]c2sc3c(c2c1=O)CCOC3.
What is the InChIKey of ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate?
The InChIKey is CBNCYRLHLJBBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-2-20-9(16)5-15-12(17)10-7-3-4-19-6-8(7)21-11(10)14-13(15)18/h2-6H2,1H3,(H,14,18).
What are the key properties of ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate?
ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate has a molecular weight of 310.33 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate is sourced from PubChem (CID 10542966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).