ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

C21H18BrN3O6S2 — CID 46259785

About ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 46259785) has the molecular formula C21H18BrN3O6S2 and a molecular weight of 552.43 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 46259785
• Molecular Formula: C21H18BrN3O6S2
• Molecular Weight: 552.43 g/mol
• Exact Mass: 550.98
• IUPAC Name: ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)c1
• InChI: InChI=1S/C21H18BrN3O6S2/c1-2-31-20(28)13-4-3-5-15(10-13)24-18(26)12-32-21-23-11-17(19(27)25-21)33(29,30)16-8-6-14(22)7-9-16/h3-11H,2,12H2,1H3,(H,24,26)(H,23,25,27)
• InChIKey: GWMGTYDEWBDNRK-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 135.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.43
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 46259785) is ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)c1.

What is the InChIKey of ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is GWMGTYDEWBDNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O6S2/c1-2-31-20(28)13-4-3-5-15(10-13)24-18(26)12-32-21-23-11-17(19(27)25-21)33(29,30)16-8-6-14(22)7-9-16/h3-11H,2,12H2,1H3,(H,24,26)(H,23,25,27).

What are the key properties of ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 552.43 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 46259785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).