2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium

C18H11ClN2O2S — CID 172794960

IUPAC2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium
SMILES[O-][n+]1c(-c2ccc(Cl)cc2)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIInChI=1S/C18H11ClN2O2S/c19-13-9-7-12(8-10-13)17-18(16-6-3-11-24-16)21(23)15-5-2-1-4-14(15)20(17)22/h1-11H
InChIKeyQBQGKVCCTLXPPU-UHFFFAOYSA-N
MW354.82 g/mol
LogP4.16
Rot. Bonds2

About 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium

2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium (PubChem CID 172794960) has the molecular formula C18H11ClN2O2S and a molecular weight of 354.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium
PubChem CID172794960
Molecular FormulaC18H11ClN2O2S
Molecular Weight354.82 g/mol
Exact Mass354.02
IUPAC Name2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium
SMILES[O-][n+]1c(-c2ccc(Cl)cc2)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIInChI=1S/C18H11ClN2O2S/c19-13-9-7-12(8-10-13)17-18(16-6-3-11-24-16)21(23)15-5-2-1-4-14(15)20(17)22/h1-11H
InChIKeyQBQGKVCCTLXPPU-UHFFFAOYSA-N
XLogP4.16
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-2-thiophen-2-ylthiophene
CID 172853479
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-thiophen-2-yl-1,3-thiazole
CID 11726073
2-(4-chlorophenoxy)-5-thiophen-2-ylpyrimidine
CID 5065856
2-(4-chlorophenyl)-4-phenyl-5-thiophen-2-yl-1H-imidazole
CID 3734578
5-(4-chlorophenyl)-1-methyl-3-thiophen-2-ylpyrazole
CID 57160963
4-[6-(4-chlorophenyl)-4-thiophen-2-yl-2-pyridinyl]phenol
CID 137175137
3-(4-chlorophenyl)-1-methyl-5-thiophen-2-ylpyrazole
CID 56998816
2-(4-chlorophenyl)-4-(4-methylphenyl)-6-thiophen-2-ylpyridine
CID 102488794
3-(4-chlorophenyl)-2-methyl-4-thiophen-2-yl-2H-furan-5-one
CID 71072579
2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
CID 23606654
3-(4-chlorophenyl)-6-pyridin-2-yl-2-thiophen-2-ylpyridine
CID 86226405
2-(4-chlorophenyl)-7-naphthalen-2-yl-4-thiophen-2-ylpyrazolo[3,4-d]pyridazine
CID 171984569

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium?
The IUPAC name of 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium (CID 172794960) is 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium.
What is the SMILES notation for 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium?
The canonical SMILES for 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium is [O-][n+]1c(-c2ccc(Cl)cc2)c(-c2cccs2)[n+]([O-])c2ccccc21.
What is the InChIKey of 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium?
The InChIKey is QBQGKVCCTLXPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O2S/c19-13-9-7-12(8-10-13)17-18(16-6-3-11-24-16)21(23)15-5-2-1-4-14(15)20(17)22/h1-11H.
What are the key properties of 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium?
2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium has a molecular weight of 354.82 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,4-dioxido-3-thiophen-2-ylquinoxaline-1,4-diium is sourced from PubChem (CID 172794960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).