ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate

C28H20BrN3O4S — CID 135420870

About ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate

ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate (PubChem CID 135420870) has the molecular formula C28H20BrN3O4S and a molecular weight of 574.46 g/mol. Its IUPAC name is ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate
• PubChem CID: 135420870
• Molecular Formula: C28H20BrN3O4S
• Molecular Weight: 574.46 g/mol
• Exact Mass: 573.04
• IUPAC Name: ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate
• SMILES: CCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(Br)cc2)c(=S)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C28H20BrN3O4S/c1-2-36-27(35)24-21(20-10-6-7-11-23(20)30-24)16-22-25(33)31(18-8-4-3-5-9-18)28(37)32(26(22)34)19-14-12-17(29)13-15-19/h3-16,34H,2H2,1H3/b21-16+
• InChIKey: YZLVQMXHCRKHOV-LTGZKZEYSA-N
• XLogP: 6.02
• TPSA: 85.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate?

The IUPAC name of ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate (CID 135420870) is ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate.

What is the SMILES notation for ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate?

The canonical SMILES for ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate is CCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(Br)cc2)c(=S)n(-c2ccccc2)c1=O.

What is the InChIKey of ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate?

The InChIKey is YZLVQMXHCRKHOV-LTGZKZEYSA-N. The full InChI is InChI=1S/C28H20BrN3O4S/c1-2-36-27(35)24-21(20-10-6-7-11-23(20)30-24)16-22-25(33)31(18-8-4-3-5-9-18)28(37)32(26(22)34)19-14-12-17(29)13-15-19/h3-16,34H,2H2,1H3/b21-16+.

What are the key properties of ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate?

ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate has a molecular weight of 574.46 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate is sourced from PubChem (CID 135420870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).