(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate

C18H11N3O7S2 — CID 24622192

IUPAC(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
SMILESO=c1[nH]c2ccc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3-c3cccs3)cc2[nH]c1=O
InChIInChI=1S/C18H11N3O7S2/c22-17-18(23)20-14-9-11(4-5-13(14)19-17)30(26,27)28-15-6-3-10(21(24)25)8-12(15)16-2-1-7-29-16/h1-9H,(H,19,22)(H,20,23)
InChIKeyMYUVSXMENQBDEL-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.62
Rot. Bonds5

About (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate

(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate (PubChem CID 24622192) has the molecular formula C18H11N3O7S2 and a molecular weight of 445.43 g/mol. Its IUPAC name is (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate.

Molecular Properties

Compound Name(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
PubChem CID24622192
Molecular FormulaC18H11N3O7S2
Molecular Weight445.43 g/mol
Exact Mass445.00
IUPAC Name(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
SMILESO=c1[nH]c2ccc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3-c3cccs3)cc2[nH]c1=O
InChIInChI=1S/C18H11N3O7S2/c22-17-18(23)20-14-9-11(4-5-13(14)19-17)30(26,27)28-15-6-3-10(21(24)25)8-12(15)16-2-1-7-29-16/h1-9H,(H,19,22)(H,20,23)
InChIKeyMYUVSXMENQBDEL-UHFFFAOYSA-N
XLogP2.62
TPSA152.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate?
The IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate (CID 24622192) is (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate.
What is the SMILES notation for (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate?
The canonical SMILES for (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate is O=c1[nH]c2ccc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3-c3cccs3)cc2[nH]c1=O.
What is the InChIKey of (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate?
The InChIKey is MYUVSXMENQBDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O7S2/c22-17-18(23)20-14-9-11(4-5-13(14)19-17)30(26,27)28-15-6-3-10(21(24)25)8-12(15)16-2-1-7-29-16/h1-9H,(H,19,22)(H,20,23).
What are the key properties of (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate?
(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate has a molecular weight of 445.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate is sourced from PubChem (CID 24622192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).