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

C20H15BrClN3O6S2 — CID 15988540

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

methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate (PubChem CID 15988540) has the molecular formula C20H15BrClN3O6S2 and a molecular weight of 572.85 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate
• PubChem CID: 15988540
• Molecular Formula: C20H15BrClN3O6S2
• Molecular Weight: 572.85 g/mol
• Exact Mass: 570.93
• IUPAC Name: methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate
• SMILES: COC(=O)c1cc(Cl)ccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1
• InChI: InChI=1S/C20H15BrClN3O6S2/c1-31-19(28)14-8-12(22)4-7-15(14)24-17(26)10-32-20-23-9-16(18(27)25-20)33(29,30)13-5-2-11(21)3-6-13/h2-9H,10H2,1H3,(H,24,26)(H,23,25,27)
• InChIKey: MKAQGGDTEQLZTB-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 135.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.85
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate (CID 15988540) is methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate.

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

The canonical SMILES for methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1.

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

The InChIKey is MKAQGGDTEQLZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3O6S2/c1-31-19(28)14-8-12(22)4-7-15(14)24-17(26)10-32-20-23-9-16(18(27)25-20)33(29,30)13-5-2-11(21)3-6-13/h2-9H,10H2,1H3,(H,24,26)(H,23,25,27).

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

methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate has a molecular weight of 572.85 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate is sourced from PubChem (CID 15988540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).