2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole

C23H21N2S2+ — CID 3149295

About 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole

2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole (PubChem CID 3149295) has the molecular formula C23H21N2S2+ and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole
• PubChem CID: 3149295
• Molecular Formula: C23H21N2S2+
• Molecular Weight: 389.57 g/mol
• Exact Mass: 389.11
• IUPAC Name: 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole
• SMILES: CC[n+]1c(C=C2Sc3ccc4sccc4c3N2C)ccc2cc(C)ccc21
• InChI: InChI=1S/C23H21N2S2/c1-4-25-17(7-6-16-13-15(2)5-8-19(16)25)14-22-24(3)23-18-11-12-26-20(18)9-10-21(23)27-22/h5-14H,4H2,1-3H3/q+1
• InChIKey: SNRIYVUITWPMMQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.57
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole?

The IUPAC name of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole (CID 3149295) is 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole.

What is the SMILES notation for 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole?

The canonical SMILES for 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole is CC[n+]1c(C=C2Sc3ccc4sccc4c3N2C)ccc2cc(C)ccc21.

What is the InChIKey of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole?

The InChIKey is SNRIYVUITWPMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2S2/c1-4-25-17(7-6-16-13-15(2)5-8-19(16)25)14-22-24(3)23-18-11-12-26-20(18)9-10-21(23)27-22/h5-14H,4H2,1-3H3/q+1.

What are the key properties of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole?

2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole has a molecular weight of 389.57 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 3149295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).