ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate

C17H21N3O3S — CID 662100

IUPACethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCC3
InChIInChI=1S/C17H21N3O3S/c1-2-23-17(21)14-13(18)12-10-4-3-5-11(10)15(19-16(12)24-14)20-6-8-22-9-7-20/h2-9,18H2,1H3
InChIKeyZOOLZEWFARNRQV-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.38
Rot. Bonds3

About ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate

ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate (PubChem CID 662100) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate
PubChem CID662100
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCC3
InChIInChI=1S/C17H21N3O3S/c1-2-23-17(21)14-13(18)12-10-4-3-5-11(10)15(19-16(12)24-14)20-6-8-22-9-7-20/h2-9,18H2,1H3
InChIKeyZOOLZEWFARNRQV-UHFFFAOYSA-N
XLogP2.38
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate?
The IUPAC name of ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate (CID 662100) is ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate?
The canonical SMILES for ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate is CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCC3.
What is the InChIKey of ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate?
The InChIKey is ZOOLZEWFARNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-23-17(21)14-13(18)12-10-4-3-5-11(10)15(19-16(12)24-14)20-6-8-22-9-7-20/h2-9,18H2,1H3.
What are the key properties of ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate?
ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-8-morpholin-4-yl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate is sourced from PubChem (CID 662100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).