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

C20H16BrN3O6S2 — CID 16956325

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

methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 16956325) has the molecular formula C20H16BrN3O6S2 and a molecular weight of 538.40 g/mol. Its IUPAC name is methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 16956325
• Molecular Formula: C20H16BrN3O6S2
• Molecular Weight: 538.40 g/mol
• Exact Mass: 536.97
• IUPAC Name: methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C20H16BrN3O6S2/c1-30-19(27)12-2-6-14(7-3-12)23-17(25)11-31-20-22-10-16(18(26)24-20)32(28,29)15-8-4-13(21)5-9-15/h2-10H,11H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: DKNSZWJMAGGXII-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 135.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 16956325) is methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)cc1.

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

The InChIKey is DKNSZWJMAGGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O6S2/c1-30-19(27)12-2-6-14(7-3-12)23-17(25)11-31-20-22-10-16(18(26)24-20)32(28,29)15-8-4-13(21)5-9-15/h2-10H,11H2,1H3,(H,23,25)(H,22,24,26).

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

methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 538.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 16956325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).