ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate

C28H25BrNO3S2+ — CID 11061280

About ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate

ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate (PubChem CID 11061280) has the molecular formula C28H25BrNO3S2+ and a molecular weight of 567.55 g/mol. Its IUPAC name is ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
• PubChem CID: 11061280
• Molecular Formula: C28H25BrNO3S2+
• Molecular Weight: 567.55 g/mol
• Exact Mass: 566.05
• IUPAC Name: ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
• SMILES: CCOC(=O)Cc1c(C(=O)c2ccccc2)sc(SCc2ccc(Br)cc2)c1-[n+]1ccc(C)cc1
• InChI: InChI=1S/C28H25BrNO3S2/c1-3-33-24(31)17-23-25(30-15-13-19(2)14-16-30)28(34-18-20-9-11-22(29)12-10-20)35-27(23)26(32)21-7-5-4-6-8-21/h4-16H,3,17-18H2,1-2H3/q+1
• InChIKey: CSQISQHXVGKHNF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 47.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate?

The IUPAC name of ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate (CID 11061280) is ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate is CCOC(=O)Cc1c(C(=O)c2ccccc2)sc(SCc2ccc(Br)cc2)c1-[n+]1ccc(C)cc1.

What is the InChIKey of ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate?

The InChIKey is CSQISQHXVGKHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrNO3S2/c1-3-33-24(31)17-23-25(30-15-13-19(2)14-16-30)28(34-18-20-9-11-22(29)12-10-20)35-27(23)26(32)21-7-5-4-6-8-21/h4-16H,3,17-18H2,1-2H3/q+1.

What are the key properties of ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate?

ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate has a molecular weight of 567.55 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate is sourced from PubChem (CID 11061280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).