ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate

C15H18N4O4S2 — CID 67116076

IUPACethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(SC)nc2sc3c(n2c1=O)CCNC3
InChIInChI=1S/C15H18N4O4S2/c1-3-23-10(20)7-17-12(21)11-13(24-2)18-15-19(14(11)22)8-4-5-16-6-9(8)25-15/h16H,3-7H2,1-2H3,(H,17,21)
InChIKeyNMMGGNKWKXAJOP-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.42
Rot. Bonds5

About ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate

ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate (PubChem CID 67116076) has the molecular formula C15H18N4O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate
PubChem CID67116076
Molecular FormulaC15H18N4O4S2
Molecular Weight382.47 g/mol
Exact Mass382.08
IUPAC Nameethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(SC)nc2sc3c(n2c1=O)CCNC3
InChIInChI=1S/C15H18N4O4S2/c1-3-23-10(20)7-17-12(21)11-13(24-2)18-15-19(14(11)22)8-4-5-16-6-9(8)25-15/h16H,3-7H2,1-2H3,(H,17,21)
InChIKeyNMMGGNKWKXAJOP-UHFFFAOYSA-N
XLogP0.42
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate 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 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate (CID 67116076) is ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1c(SC)nc2sc3c(n2c1=O)CCNC3.
What is the InChIKey of ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate?
The InChIKey is NMMGGNKWKXAJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S2/c1-3-23-10(20)7-17-12(21)11-13(24-2)18-15-19(14(11)22)8-4-5-16-6-9(8)25-15/h16H,3-7H2,1-2H3,(H,17,21).
What are the key properties of ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate?
ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate has a molecular weight of 382.47 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(11-methylsulfanyl-13-oxo-8-thia-1,5,10-triazatricyclo[7.4.0.02,7]trideca-2(7),9,11-triene-12-carbonyl)amino]acetate is sourced from PubChem (CID 67116076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).