ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate

C14H15N3O4S — CID 169150019

IUPACethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate
SMILESCCOC(=O)Cn1nc(COC)n2c(cc3ccsc32)c1=O
InChIInChI=1S/C14H15N3O4S/c1-3-21-12(18)7-16-13(19)10-6-9-4-5-22-14(9)17(10)11(15-16)8-20-2/h4-6H,3,7-8H2,1-2H3
InChIKeyGOFBTRULDLLCCV-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.42
Rot. Bonds5

About ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate

ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate (PubChem CID 169150019) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate
PubChem CID169150019
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Nameethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate
SMILESCCOC(=O)Cn1nc(COC)n2c(cc3ccsc32)c1=O
InChIInChI=1S/C14H15N3O4S/c1-3-21-12(18)7-16-13(19)10-6-9-4-5-22-14(9)17(10)11(15-16)8-20-2/h4-6H,3,7-8H2,1-2H3
InChIKeyGOFBTRULDLLCCV-UHFFFAOYSA-N
XLogP1.42
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate?
The IUPAC name of ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate (CID 169150019) is ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate.
What is the SMILES notation for ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate?
The canonical SMILES for ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate is CCOC(=O)Cn1nc(COC)n2c(cc3ccsc32)c1=O.
What is the InChIKey of ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate?
The InChIKey is GOFBTRULDLLCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-3-21-12(18)7-16-13(19)10-6-9-4-5-22-14(9)17(10)11(15-16)8-20-2/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate?
ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate has a molecular weight of 321.36 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate is sourced from PubChem (CID 169150019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).