ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate

C13H12N4O2S — CID 25190907

IUPACethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C)sc1c(N)ncnc12
InChIInChI=1S/C13H12N4O2S/c1-3-19-13(18)7-4-8-9-10(11(14)16-5-15-9)20-12(8)17-6(7)2/h4-5H,3H2,1-2H3,(H2,14,15,16)
InChIKeyORMANVRRAHMNDI-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.31
Rot. Bonds2

About ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate

ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate (PubChem CID 25190907) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate
PubChem CID25190907
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Nameethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C)sc1c(N)ncnc12
InChIInChI=1S/C13H12N4O2S/c1-3-19-13(18)7-4-8-9-10(11(14)16-5-15-9)20-12(8)17-6(7)2/h4-5H,3H2,1-2H3,(H2,14,15,16)
InChIKeyORMANVRRAHMNDI-UHFFFAOYSA-N
XLogP2.31
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate?
The IUPAC name of ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate (CID 25190907) is ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate.
What is the SMILES notation for ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate?
The canonical SMILES for ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate is CCOC(=O)c1cc2c(nc1C)sc1c(N)ncnc12.
What is the InChIKey of ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate?
The InChIKey is ORMANVRRAHMNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-3-19-13(18)7-4-8-9-10(11(14)16-5-15-9)20-12(8)17-6(7)2/h4-5H,3H2,1-2H3,(H2,14,15,16).
What are the key properties of ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate?
ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylate is sourced from PubChem (CID 25190907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).