[2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium

C17H19N2O3S2+ — CID 59157066

IUPAC[2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C2=C(O)C(=O)C(C3C=CC(=[N+](C)C)S3)C2=O)s1
InChIInChI=1S/C17H18N2O3S2/c1-18(2)11-7-5-9(23-11)13-15(20)14(17(22)16(13)21)10-6-8-12(24-10)19(3)4/h5-9,13H,1-4H3/p+1
InChIKeyQAWQWTAPUGFFJE-UHFFFAOYSA-O
MW363.48 g/mol
LogP2.19
Rot. Bonds3

About [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium

[2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium (PubChem CID 59157066) has the molecular formula C17H19N2O3S2+ and a molecular weight of 363.48 g/mol. Its IUPAC name is [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium
PubChem CID59157066
Molecular FormulaC17H19N2O3S2+
Molecular Weight363.48 g/mol
Exact Mass363.08
IUPAC Name[2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C2=C(O)C(=O)C(C3C=CC(=[N+](C)C)S3)C2=O)s1
InChIInChI=1S/C17H18N2O3S2/c1-18(2)11-7-5-9(23-11)13-15(20)14(17(22)16(13)21)10-6-8-12(24-10)19(3)4/h5-9,13H,1-4H3/p+1
InChIKeyQAWQWTAPUGFFJE-UHFFFAOYSA-O
XLogP2.19
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium?
The IUPAC name of [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium (CID 59157066) is [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium.
What is the SMILES notation for [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium?
The canonical SMILES for [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium is CN(C)c1ccc(C2=C(O)C(=O)C(C3C=CC(=[N+](C)C)S3)C2=O)s1.
What is the InChIKey of [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium?
The InChIKey is QAWQWTAPUGFFJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N2O3S2/c1-18(2)11-7-5-9(23-11)13-15(20)14(17(22)16(13)21)10-6-8-12(24-10)19(3)4/h5-9,13H,1-4H3/p+1.
What are the key properties of [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium?
[2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium has a molecular weight of 363.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[5-(dimethylamino)thiophen-2-yl]-4-hydroxy-2,5-dioxocyclopent-3-en-1-yl]-2H-thiophen-5-ylidene]-dimethylazanium is sourced from PubChem (CID 59157066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).