[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide

C19H16N4O2S2 — CID 4209877

IUPAC[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide
SMILESCc1cc(C)c[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H16N4O2S2/c1-13-10-14(2)12-23(11-13)19-18(20-15-6-3-4-7-16(15)21-19)22-27(24,25)17-8-5-9-26-17/h3-12H,1-2H3
InChIKeySOYIYIHOVYBMDZ-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.98
Rot. Bonds4

About [3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide

[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide (PubChem CID 4209877) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is [3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide.

Molecular Properties

Compound Name[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide
PubChem CID4209877
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide
SMILESCc1cc(C)c[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H16N4O2S2/c1-13-10-14(2)12-23(11-13)19-18(20-15-6-3-4-7-16(15)21-19)22-27(24,25)17-8-5-9-26-17/h3-12H,1-2H3
InChIKeySOYIYIHOVYBMDZ-UHFFFAOYSA-N
XLogP3.98
TPSA77.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide?
The IUPAC name of [3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide (CID 4209877) is [3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide.
What is the SMILES notation for [3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide?
The canonical SMILES for [3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide is Cc1cc(C)c[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1.
What is the InChIKey of [3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide?
The InChIKey is SOYIYIHOVYBMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c1-13-10-14(2)12-23(11-13)19-18(20-15-6-3-4-7-16(15)21-19)22-27(24,25)17-8-5-9-26-17/h3-12H,1-2H3.
What are the key properties of [3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide?
[3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide has a molecular weight of 396.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpyridin-1-ium-1-yl)quinoxalin-2-yl]-thiophen-2-ylsulfonylazanide is sourced from PubChem (CID 4209877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).