diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate

C14H14N2O4S — CID 11558576

IUPACdiethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
SMILESCCOC(=O)c1cc2sc3cc(C(=O)OCC)[nH]c3c2[nH]1
InChIInChI=1S/C14H14N2O4S/c1-3-19-13(17)7-5-9-11(15-7)12-10(21-9)6-8(16-12)14(18)20-4-2/h5-6,15-16H,3-4H2,1-2H3
InChIKeyDCAJLFPAZNLFMZ-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.06
Rot. Bonds4

About diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate

diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate (PubChem CID 11558576) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
PubChem CID11558576
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namediethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
SMILESCCOC(=O)c1cc2sc3cc(C(=O)OCC)[nH]c3c2[nH]1
InChIInChI=1S/C14H14N2O4S/c1-3-19-13(17)7-5-9-11(15-7)12-10(21-9)6-8(16-12)14(18)20-4-2/h5-6,15-16H,3-4H2,1-2H3
InChIKeyDCAJLFPAZNLFMZ-UHFFFAOYSA-N
XLogP3.06
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate?
The IUPAC name of diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate (CID 11558576) is diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate.
What is the SMILES notation for diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate?
The canonical SMILES for diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate is CCOC(=O)c1cc2sc3cc(C(=O)OCC)[nH]c3c2[nH]1.
What is the InChIKey of diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate?
The InChIKey is DCAJLFPAZNLFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-3-19-13(17)7-5-9-11(15-7)12-10(21-9)6-8(16-12)14(18)20-4-2/h5-6,15-16H,3-4H2,1-2H3.
What are the key properties of diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate?
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate has a molecular weight of 306.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate is sourced from PubChem (CID 11558576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).