diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate

C18H20N4O4S — CID 2939456

IUPACdiethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)OCC
InChIInChI=1S/C18H20N4O4S/c1-4-22-12-10-8-7-9-11(12)13-15(22)19-18(21-20-13)27-14(16(23)25-5-2)17(24)26-6-3/h7-10,14H,4-6H2,1-3H3
InChIKeyGRUQHCUGUXJBLD-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.59
Rot. Bonds7

About diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate

diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate (PubChem CID 2939456) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate
PubChem CID2939456
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Namediethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)OCC
InChIInChI=1S/C18H20N4O4S/c1-4-22-12-10-8-7-9-11(12)13-15(22)19-18(21-20-13)27-14(16(23)25-5-2)17(24)26-6-3/h7-10,14H,4-6H2,1-3H3
InChIKeyGRUQHCUGUXJBLD-UHFFFAOYSA-N
XLogP2.59
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate 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 diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate?
The IUPAC name of diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate (CID 2939456) is diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate.
What is the SMILES notation for diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate?
The canonical SMILES for diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate is CCOC(=O)C(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate?
The InChIKey is GRUQHCUGUXJBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-4-22-12-10-8-7-9-11(12)13-15(22)19-18(21-20-13)27-14(16(23)25-5-2)17(24)26-6-3/h7-10,14H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate?
diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate has a molecular weight of 388.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanedioate is sourced from PubChem (CID 2939456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).