ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate

C18H23N3O5S — CID 67221973

IUPACethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(OCC)nc2sc3c(n2c1=O)CCCCC3
InChIInChI=1S/C18H23N3O5S/c1-3-25-13(22)10-19-15(23)14-16(26-4-2)20-18-21(17(14)24)11-8-6-5-7-9-12(11)27-18/h3-10H2,1-2H3,(H,19,23)
InChIKeyMBTISTJBWHPTEN-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.72
Rot. Bonds6

About ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate

ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate (PubChem CID 67221973) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate
PubChem CID67221973
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nameethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(OCC)nc2sc3c(n2c1=O)CCCCC3
InChIInChI=1S/C18H23N3O5S/c1-3-25-13(22)10-19-15(23)14-16(26-4-2)20-18-21(17(14)24)11-8-6-5-7-9-12(11)27-18/h3-10H2,1-2H3,(H,19,23)
InChIKeyMBTISTJBWHPTEN-UHFFFAOYSA-N
XLogP1.72
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate (CID 67221973) is ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1c(OCC)nc2sc3c(n2c1=O)CCCCC3.
What is the InChIKey of ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate?
The InChIKey is MBTISTJBWHPTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-3-25-13(22)10-19-15(23)14-16(26-4-2)20-18-21(17(14)24)11-8-6-5-7-9-12(11)27-18/h3-10H2,1-2H3,(H,19,23).
What are the key properties of ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate?
ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate has a molecular weight of 393.47 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate is sourced from PubChem (CID 67221973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).