2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline

C25H28N2O2S — CID 59946705

IUPAC2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline
SMILESCCCCCCCCOCOc1c(-c2cnc3ccccc3n2)sc2ccccc12
InChIInChI=1S/C25H28N2O2S/c1-2-3-4-5-6-11-16-28-18-29-24-19-12-7-10-15-23(19)30-25(24)22-17-26-20-13-8-9-14-21(20)27-22/h7-10,12-15,17H,2-6,11,16,18H2,1H3
InChIKeyIWANGYMLPKRPOB-UHFFFAOYSA-N
MW420.58 g/mol
LogP7.22
Rot. Bonds11

About 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline

2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline (PubChem CID 59946705) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline.

Molecular Properties

Compound Name2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline
PubChem CID59946705
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline
SMILESCCCCCCCCOCOc1c(-c2cnc3ccccc3n2)sc2ccccc12
InChIInChI=1S/C25H28N2O2S/c1-2-3-4-5-6-11-16-28-18-29-24-19-12-7-10-15-23(19)30-25(24)22-17-26-20-13-8-9-14-21(20)27-22/h7-10,12-15,17H,2-6,11,16,18H2,1H3
InChIKeyIWANGYMLPKRPOB-UHFFFAOYSA-N
XLogP7.22
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline?
The IUPAC name of 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline (CID 59946705) is 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline.
What is the SMILES notation for 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline?
The canonical SMILES for 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline is CCCCCCCCOCOc1c(-c2cnc3ccccc3n2)sc2ccccc12.
What is the InChIKey of 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline?
The InChIKey is IWANGYMLPKRPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-2-3-4-5-6-11-16-28-18-29-24-19-12-7-10-15-23(19)30-25(24)22-17-26-20-13-8-9-14-21(20)27-22/h7-10,12-15,17H,2-6,11,16,18H2,1H3.
What are the key properties of 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline?
2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline has a molecular weight of 420.58 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline is sourced from PubChem (CID 59946705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).