methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate

C9H6N4O2S — CID 162412485

IUPACmethyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate
SMILESCOC(=O)c1cnc2c(c1)sc1nncn12
InChIInChI=1S/C9H6N4O2S/c1-15-8(14)5-2-6-7(10-3-5)13-4-11-12-9(13)16-6/h2-4H,1H3
InChIKeyXNTGCTJIIRCUBW-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.13
Rot. Bonds1

About methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate

methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate (PubChem CID 162412485) has the molecular formula C9H6N4O2S and a molecular weight of 234.24 g/mol. Its IUPAC name is methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate
PubChem CID162412485
Molecular FormulaC9H6N4O2S
Molecular Weight234.24 g/mol
Exact Mass234.02
IUPAC Namemethyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate
SMILESCOC(=O)c1cnc2c(c1)sc1nncn12
InChIInChI=1S/C9H6N4O2S/c1-15-8(14)5-2-6-7(10-3-5)13-4-11-12-9(13)16-6/h2-4H,1H3
InChIKeyXNTGCTJIIRCUBW-UHFFFAOYSA-N
XLogP1.13
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate?
The IUPAC name of methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate (CID 162412485) is methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate.
What is the SMILES notation for methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate?
The canonical SMILES for methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate is COC(=O)c1cnc2c(c1)sc1nncn12.
What is the InChIKey of methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate?
The InChIKey is XNTGCTJIIRCUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2S/c1-15-8(14)5-2-6-7(10-3-5)13-4-11-12-9(13)16-6/h2-4H,1H3.
What are the key properties of methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate?
methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate has a molecular weight of 234.24 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-thia-2,4,5,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene-10-carboxylate is sourced from PubChem (CID 162412485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).