N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

C40H34BrN3O4S — CID 126189999

About N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126189999) has the molecular formula C40H34BrN3O4S and a molecular weight of 732.70 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126189999
• Molecular Formula: C40H34BrN3O4S
• Molecular Weight: 732.70 g/mol
• Exact Mass: 731.15
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H34BrN3O4S/c1-3-5-16-33(4-2)44-39(47)35(25-28-19-23-34(24-20-28)48-26-29-17-21-32(41)22-18-29)38(46)43-40(44)49-27-36(45)42-37(30-12-8-6-9-13-30)31-14-10-7-11-15-31/h3-25,37H,1,26-27H2,2H3,(H,42,45)/b16-5-,33-4+,35-25+
• InChIKey: DGCHNVKRWCEFPX-VJJKPSKZSA-N
• XLogP: 8.42
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.70
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126189999) is N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The InChIKey is DGCHNVKRWCEFPX-VJJKPSKZSA-N. The full InChI is InChI=1S/C40H34BrN3O4S/c1-3-5-16-33(4-2)44-39(47)35(25-28-19-23-34(24-20-28)48-26-29-17-21-32(41)22-18-29)38(46)43-40(44)49-27-36(45)42-37(30-12-8-6-9-13-30)31-14-10-7-11-15-31/h3-25,37H,1,26-27H2,2H3,(H,42,45)/b16-5-,33-4+,35-25+.

What are the key properties of N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 732.70 g/mol, XLogP of 8.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126189999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).