[3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide

C19H19N5O2S2 — CID 3751260

IUPAC[3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide
SMILESCCCC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H19N5O2S2/c1-2-3-10-23-11-12-24(14-23)19-18(20-15-7-4-5-8-16(15)21-19)22-28(25,26)17-9-6-13-27-17/h4-9,11-14H,2-3,10H2,1H3
InChIKeyXPAFILBAIZKVDV-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.96
Rot. Bonds7

About [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide

[3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide (PubChem CID 3751260) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide.

Molecular Properties

Compound Name[3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide
PubChem CID3751260
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name[3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide
SMILESCCCC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H19N5O2S2/c1-2-3-10-23-11-12-24(14-23)19-18(20-15-7-4-5-8-16(15)21-19)22-28(25,26)17-9-6-13-27-17/h4-9,11-14H,2-3,10H2,1H3
InChIKeyXPAFILBAIZKVDV-UHFFFAOYSA-N
XLogP3.96
TPSA82.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide?
The IUPAC name of [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide (CID 3751260) is [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide.
What is the SMILES notation for [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide?
The canonical SMILES for [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide is CCCC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1.
What is the InChIKey of [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide?
The InChIKey is XPAFILBAIZKVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-2-3-10-23-11-12-24(14-23)19-18(20-15-7-4-5-8-16(15)21-19)22-28(25,26)17-9-6-13-27-17/h4-9,11-14H,2-3,10H2,1H3.
What are the key properties of [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide?
[3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide has a molecular weight of 413.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-butylimidazol-3-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide is sourced from PubChem (CID 3751260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).