ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate

C25H25ClNO3S2+ — CID 11498159

About ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate

ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate (PubChem CID 11498159) has the molecular formula C25H25ClNO3S2+ and a molecular weight of 487.07 g/mol. Its IUPAC name is ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
• PubChem CID: 11498159
• Molecular Formula: C25H25ClNO3S2+
• Molecular Weight: 487.07 g/mol
• Exact Mass: 486.10
• IUPAC Name: ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
• SMILES: C/C=C/CSc1sc(C(=O)c2ccc(Cl)cc2)c(CC(=O)OCC)c1-[n+]1ccc(C)cc1
• InChI: InChI=1S/C25H25ClNO3S2/c1-4-6-15-31-25-22(27-13-11-17(3)12-14-27)20(16-21(28)30-5-2)24(32-25)23(29)18-7-9-19(26)10-8-18/h4,6-14H,5,15-16H2,1-3H3/q+1/b6-4+
• InChIKey: UZNYKZBBLFHLDQ-GQCTYLIASA-N
• XLogP: 5.99
• TPSA: 47.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.07
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate?

The IUPAC name of ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate (CID 11498159) is ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate?

The canonical SMILES for ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate is C/C=C/CSc1sc(C(=O)c2ccc(Cl)cc2)c(CC(=O)OCC)c1-[n+]1ccc(C)cc1.

What is the InChIKey of ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate?

The InChIKey is UZNYKZBBLFHLDQ-GQCTYLIASA-N. The full InChI is InChI=1S/C25H25ClNO3S2/c1-4-6-15-31-25-22(27-13-11-17(3)12-14-27)20(16-21(28)30-5-2)24(32-25)23(29)18-7-9-19(26)10-8-18/h4,6-14H,5,15-16H2,1-3H3/q+1/b6-4+.

What are the key properties of ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate?

ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate has a molecular weight of 487.07 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate is sourced from PubChem (CID 11498159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).