(3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate

C21H16N2O4S2 — CID 12005716

IUPAC(3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate
SMILESCCc1cc[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H16N2O4S2/c1-2-14-9-11-23(12-10-14)19-18(22-29(26,27)17-8-5-13-28-17)20(24)15-6-3-4-7-16(15)21(19)25/h3-13H,2H2,1H3
InChIKeyHLGGHFZKCKYXFU-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.31
Rot. Bonds4

About (3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate

(3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate (PubChem CID 12005716) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate.

Molecular Properties

Compound Name(3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate
PubChem CID12005716
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name(3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate
SMILESCCc1cc[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H16N2O4S2/c1-2-14-9-11-23(12-10-14)19-18(22-29(26,27)17-8-5-13-28-17)20(24)15-6-3-4-7-16(15)21(19)25/h3-13H,2H2,1H3
InChIKeyHLGGHFZKCKYXFU-UHFFFAOYSA-N
XLogP2.31
TPSA90.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.31
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-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
The IUPAC name of (3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate (CID 12005716) is (3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate.
What is the SMILES notation for (3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
The canonical SMILES for (3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate is CCc1cc[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of (3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
The InChIKey is HLGGHFZKCKYXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-2-14-9-11-23(12-10-14)19-18(22-29(26,27)17-8-5-13-28-17)20(24)15-6-3-4-7-16(15)21(19)25/h3-13H,2H2,1H3.
What are the key properties of (3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
(3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate has a molecular weight of 424.50 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(4-ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate is sourced from PubChem (CID 12005716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).