methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate

C12H12N2O3S — CID 8892263

IUPACmethyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate
SMILESCOC(=O)COc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C12H12N2O3S/c1-16-9(15)5-17-11-10-7-3-2-4-8(7)18-12(10)14-6-13-11/h6H,2-5H2,1H3
InChIKeyJEQSMKWTHUJPKR-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate

methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate (PubChem CID 8892263) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate.

Molecular Properties

Compound Namemethyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate
PubChem CID8892263
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate
SMILESCOC(=O)COc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C12H12N2O3S/c1-16-9(15)5-17-11-10-7-3-2-4-8(7)18-12(10)14-6-13-11/h6H,2-5H2,1H3
InChIKeyJEQSMKWTHUJPKR-UHFFFAOYSA-N
XLogP1.73
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate?
The IUPAC name of methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate (CID 8892263) is methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate.
What is the SMILES notation for methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate?
The canonical SMILES for methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate is COC(=O)COc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate?
The InChIKey is JEQSMKWTHUJPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-9(15)5-17-11-10-7-3-2-4-8(7)18-12(10)14-6-13-11/h6H,2-5H2,1H3.
What are the key properties of methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate?
methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate has a molecular weight of 264.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetate is sourced from PubChem (CID 8892263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).