(3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate

C21H16N2O4S2 — CID 15944675

IUPAC(3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate
SMILESCc1cc(C)c[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H16N2O4S2/c1-13-10-14(2)12-23(11-13)19-18(22-29(26,27)17-8-5-9-28-17)20(24)15-6-3-4-7-16(15)21(19)25/h3-12H,1-2H3
InChIKeyZXXPMGKOKDTHSK-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.36
Rot. Bonds3

About (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate

(3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate (PubChem CID 15944675) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate.

Molecular Properties

Compound Name(3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate
PubChem CID15944675
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name(3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate
SMILESCc1cc(C)c[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H16N2O4S2/c1-13-10-14(2)12-23(11-13)19-18(22-29(26,27)17-8-5-9-28-17)20(24)15-6-3-4-7-16(15)21(19)25/h3-12H,1-2H3
InChIKeyZXXPMGKOKDTHSK-UHFFFAOYSA-N
XLogP2.36
TPSA90.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
The IUPAC name of (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate (CID 15944675) is (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate.
What is the SMILES notation for (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
The canonical SMILES for (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate is Cc1cc(C)c[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)c1.
What is the InChIKey of (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
The InChIKey is ZXXPMGKOKDTHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-13-10-14(2)12-23(11-13)19-18(22-29(26,27)17-8-5-9-28-17)20(24)15-6-3-4-7-16(15)21(19)25/h3-12H,1-2H3.
What are the key properties of (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
(3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate has a molecular weight of 424.50 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate is sourced from PubChem (CID 15944675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).