[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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Related Compounds

Agl 2043
CID 9817165
3-(3-Methoxypropyl)-2-thiophen-2-ylimidazo[4,5-b]quinoxaline
CID 2001972
N-(imidazo[1,2-a]pyridin-2-ylmethyl)thiophene-2-sulfonamide
CID 16195623
1-Thiophen-2-ylsulfonylbenzimidazole
CID 2870318
4-(2-Thiophen-2-yl-4-trifluoromethyl-imidazol-1-yl)-benzenesulfonamide
CID 10619336
1-(4-Methanesulfonyl-phenyl)-2-thiophen-2-yl-4-trifluoromethyl-1H-imidazole
CID 11793632
5-methylsulfanyl-4-(1-pyridin-2-ylmethyl-1H-benzoimidazole-5-sulfonyl)-thiophene-2-carboxamidine
CID 21057156
1-(butan-2-yl)-2-(thiophen-2-yl)-1H-imidazo[4,5-b]quinoxaline
CID 664150
1-(2-methylpropyl)-2-(thiophen-2-yl)-1H-imidazo[4,5-b]quinoxaline
CID 664350
N-[(2Z)-3-(prop-2-en-1-ylamino)quinoxalin-2(1H)-ylidene]thiophene-2-sulfonamide
CID 664470
1-(2-Methylpropyl)-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 664639
N-(3-(butylamino)quinoxalin-2-yl)thiophene-2-sulfonamide
CID 664661

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).