ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate

C15H17N3O3S — CID 16670258

IUPACethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate
SMILESCCOC(=O)C(C)n1ncc2c3sc(C)cc3n(C)c2c1=O
InChIInChI=1S/C15H17N3O3S/c1-5-21-15(20)9(3)18-14(19)12-10(7-16-18)13-11(17(12)4)6-8(2)22-13/h6-7,9H,5H2,1-4H3
InChIKeyXVJXJNXPDHHACJ-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.38
Rot. Bonds3

About ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate

ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate (PubChem CID 16670258) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate
PubChem CID16670258
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Nameethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate
SMILESCCOC(=O)C(C)n1ncc2c3sc(C)cc3n(C)c2c1=O
InChIInChI=1S/C15H17N3O3S/c1-5-21-15(20)9(3)18-14(19)12-10(7-16-18)13-11(17(12)4)6-8(2)22-13/h6-7,9H,5H2,1-4H3
InChIKeyXVJXJNXPDHHACJ-UHFFFAOYSA-N
XLogP2.38
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate?
The IUPAC name of ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate (CID 16670258) is ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate.
What is the SMILES notation for ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate?
The canonical SMILES for ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate is CCOC(=O)C(C)n1ncc2c3sc(C)cc3n(C)c2c1=O.
What is the InChIKey of ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate?
The InChIKey is XVJXJNXPDHHACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-5-21-15(20)9(3)18-14(19)12-10(7-16-18)13-11(17(12)4)6-8(2)22-13/h6-7,9H,5H2,1-4H3.
What are the key properties of ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate?
ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate has a molecular weight of 319.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate is sourced from PubChem (CID 16670258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).