methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate

C12H12N2O3S2 — CID 912922

IUPACmethyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C12H12N2O3S2/c1-17-8(15)5-18-12-13-10(16)9-6-3-2-4-7(6)19-11(9)14-12/h2-5H2,1H3,(H,13,14,16)
InChIKeyLDGWEZMYZVXVKI-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate

methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate (PubChem CID 912922) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
PubChem CID912922
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Namemethyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C12H12N2O3S2/c1-17-8(15)5-18-12-13-10(16)9-6-3-2-4-7(6)19-11(9)14-12/h2-5H2,1H3,(H,13,14,16)
InChIKeyLDGWEZMYZVXVKI-UHFFFAOYSA-N
XLogP1.74
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate (CID 912922) is methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate is COC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
The InChIKey is LDGWEZMYZVXVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-17-8(15)5-18-12-13-10(16)9-6-3-2-4-7(6)19-11(9)14-12/h2-5H2,1H3,(H,13,14,16).
What are the key properties of methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate has a molecular weight of 296.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate is sourced from PubChem (CID 912922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).