ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate

C18H20N4O4S — CID 53370861

IUPACethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(sc3nc(N4CCOCC4)cc(C)c32)c1=O
InChIInChI=1S/C18H20N4O4S/c1-3-26-13(23)9-22-10-19-15-14-11(2)8-12(21-4-6-25-7-5-21)20-17(14)27-16(15)18(22)24/h8,10H,3-7,9H2,1-2H3
InChIKeyMYZQDNFILYRGQX-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.71
Rot. Bonds4

About ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate

ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate (PubChem CID 53370861) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
PubChem CID53370861
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Nameethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(sc3nc(N4CCOCC4)cc(C)c32)c1=O
InChIInChI=1S/C18H20N4O4S/c1-3-26-13(23)9-22-10-19-15-14-11(2)8-12(21-4-6-25-7-5-21)20-17(14)27-16(15)18(22)24/h8,10H,3-7,9H2,1-2H3
InChIKeyMYZQDNFILYRGQX-UHFFFAOYSA-N
XLogP1.71
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
The IUPAC name of ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate (CID 53370861) is ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate.
What is the SMILES notation for ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
The canonical SMILES for ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate is CCOC(=O)Cn1cnc2c(sc3nc(N4CCOCC4)cc(C)c32)c1=O.
What is the InChIKey of ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
The InChIKey is MYZQDNFILYRGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-3-26-13(23)9-22-10-19-15-14-11(2)8-12(21-4-6-25-7-5-21)20-17(14)27-16(15)18(22)24/h8,10H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate has a molecular weight of 388.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate is sourced from PubChem (CID 53370861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).