ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate

C11H9N3O3S2 — CID 135961509

IUPACethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate
SMILESCCOC(=O)c1nc2c(sc3nsc(C)c32)c(=O)[nH]1
InChIInChI=1S/C11H9N3O3S2/c1-3-17-11(16)8-12-6-5-4(2)19-14-10(5)18-7(6)9(15)13-8/h3H2,1-2H3,(H,12,13,15)
InChIKeyDPPQKQNIMWZLJV-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.08
Rot. Bonds2

About ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate

ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate (PubChem CID 135961509) has the molecular formula C11H9N3O3S2 and a molecular weight of 295.35 g/mol. Its IUPAC name is ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate
PubChem CID135961509
Molecular FormulaC11H9N3O3S2
Molecular Weight295.35 g/mol
Exact Mass295.01
IUPAC Nameethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate
SMILESCCOC(=O)c1nc2c(sc3nsc(C)c32)c(=O)[nH]1
InChIInChI=1S/C11H9N3O3S2/c1-3-17-11(16)8-12-6-5-4(2)19-14-10(5)18-7(6)9(15)13-8/h3H2,1-2H3,(H,12,13,15)
InChIKeyDPPQKQNIMWZLJV-UHFFFAOYSA-N
XLogP2.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate?
The IUPAC name of ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate (CID 135961509) is ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate?
The canonical SMILES for ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate is CCOC(=O)c1nc2c(sc3nsc(C)c32)c(=O)[nH]1.
What is the InChIKey of ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate?
The InChIKey is DPPQKQNIMWZLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S2/c1-3-17-11(16)8-12-6-5-4(2)19-14-10(5)18-7(6)9(15)13-8/h3H2,1-2H3,(H,12,13,15).
What are the key properties of ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate?
ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate is sourced from PubChem (CID 135961509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).