2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine

C20H20FN3O2S — CID 90287272

IUPAC2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCCOc1nc2cscc2nc1C#Cc1cccc(F)c1
InChIInChI=1S/C20H20FN3O2S/c1-24(2)8-9-25-10-11-26-20-17(22-18-13-27-14-19(18)23-20)7-6-15-4-3-5-16(21)12-15/h3-5,12-14H,8-11H2,1-2H3
InChIKeyGCVLKBFBIWFRFJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.19
Rot. Bonds7

About 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine

2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine (PubChem CID 90287272) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine
PubChem CID90287272
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCCOc1nc2cscc2nc1C#Cc1cccc(F)c1
InChIInChI=1S/C20H20FN3O2S/c1-24(2)8-9-25-10-11-26-20-17(22-18-13-27-14-19(18)23-20)7-6-15-4-3-5-16(21)12-15/h3-5,12-14H,8-11H2,1-2H3
InChIKeyGCVLKBFBIWFRFJ-UHFFFAOYSA-N
XLogP3.19
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine (CID 90287272) is 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine is CN(C)CCOCCOc1nc2cscc2nc1C#Cc1cccc(F)c1.
What is the InChIKey of 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine?
The InChIKey is GCVLKBFBIWFRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-24(2)8-9-25-10-11-26-20-17(22-18-13-27-14-19(18)23-20)7-6-15-4-3-5-16(21)12-15/h3-5,12-14H,8-11H2,1-2H3.
What are the key properties of 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine?
2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine has a molecular weight of 385.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 90287272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).