ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate

C17H23N5O4S — CID 16858902

IUPACethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21
InChIInChI=1S/C17H23N5O4S/c1-5-26-13(24)8-18-12(23)6-10-9-27-16-20-14-11(15(25)21(10)16)7-19-22(14)17(2,3)4/h7,10H,5-6,8-9H2,1-4H3,(H,18,23)
InChIKeyJWJNXFGZKVNKKK-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.06
Rot. Bonds5

About ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate

ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate (PubChem CID 16858902) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate
PubChem CID16858902
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Nameethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21
InChIInChI=1S/C17H23N5O4S/c1-5-26-13(24)8-18-12(23)6-10-9-27-16-20-14-11(15(25)21(10)16)7-19-22(14)17(2,3)4/h7,10H,5-6,8-9H2,1-4H3,(H,18,23)
InChIKeyJWJNXFGZKVNKKK-UHFFFAOYSA-N
XLogP1.06
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate (CID 16858902) is ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate is CCOC(=O)CNC(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21.
What is the InChIKey of ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate?
The InChIKey is JWJNXFGZKVNKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-5-26-13(24)8-18-12(23)6-10-9-27-16-20-14-11(15(25)21(10)16)7-19-22(14)17(2,3)4/h7,10H,5-6,8-9H2,1-4H3,(H,18,23).
What are the key properties of ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate?
ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate has a molecular weight of 393.47 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate is sourced from PubChem (CID 16858902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).