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

C40H32BrClFN3O4S — CID 126189886

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

N-benzhydryl-2-[(5E)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126189886) has the molecular formula C40H32BrClFN3O4S and a molecular weight of 785.13 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)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-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126189886
• Molecular Formula: C40H32BrClFN3O4S
• Molecular Weight: 785.13 g/mol
• Exact Mass: 783.10
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)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/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H32BrClFN3O4S/c1-3-5-19-30(4-2)46-39(49)31(21-26-22-32(41)37(33(42)23-26)50-24-29-18-12-13-20-34(29)43)38(48)45-40(46)51-25-35(47)44-36(27-14-8-6-9-15-27)28-16-10-7-11-17-28/h3-23,36H,1,24-25H2,2H3,(H,44,47)/b19-5-,30-4+,31-21+
• InChIKey: CPTHNGYGFOGWTN-KRJBTMGSSA-N
• XLogP: 9.21
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.13
LogP ≤ 5	9.21
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-[[3-bromo-5-chloro-4-[(2-fluorophenyl)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-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126189886) is N-benzhydryl-2-[(5E)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)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-[[3-bromo-5-chloro-4-[(2-fluorophenyl)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-[[3-bromo-5-chloro-4-[(2-fluorophenyl)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/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is CPTHNGYGFOGWTN-KRJBTMGSSA-N. The full InChI is InChI=1S/C40H32BrClFN3O4S/c1-3-5-19-30(4-2)46-39(49)31(21-26-22-32(41)37(33(42)23-26)50-24-29-18-12-13-20-34(29)43)38(48)45-40(46)51-25-35(47)44-36(27-14-8-6-9-15-27)28-16-10-7-11-17-28/h3-23,36H,1,24-25H2,2H3,(H,44,47)/b19-5-,30-4+,31-21+.

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

N-benzhydryl-2-[(5E)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 785.13 g/mol, XLogP of 9.21, 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-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126189886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).