methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate

C12H8N2O3S — CID 67169635

IUPACmethyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1ncc2c(sc3ncccc32)c1O
InChIInChI=1S/C12H8N2O3S/c1-17-12(16)8-9(15)10-7(5-14-8)6-3-2-4-13-11(6)18-10/h2-5,15H,1H3
InChIKeySQAIXPFVHAZVDW-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.34
Rot. Bonds1

About methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate

methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate (PubChem CID 67169635) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate
PubChem CID67169635
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Namemethyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1ncc2c(sc3ncccc32)c1O
InChIInChI=1S/C12H8N2O3S/c1-17-12(16)8-9(15)10-7(5-14-8)6-3-2-4-13-11(6)18-10/h2-5,15H,1H3
InChIKeySQAIXPFVHAZVDW-UHFFFAOYSA-N
XLogP2.34
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate?
The IUPAC name of methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate (CID 67169635) is methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate?
The canonical SMILES for methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate is COC(=O)c1ncc2c(sc3ncccc32)c1O.
What is the InChIKey of methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate?
The InChIKey is SQAIXPFVHAZVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c1-17-12(16)8-9(15)10-7(5-14-8)6-3-2-4-13-11(6)18-10/h2-5,15H,1H3.
What are the key properties of methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate?
methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate has a molecular weight of 260.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 67169635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).