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

C41H32Br2N4O4S — CID 126191493

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

N-benzhydryl-2-[(5E)-5-[[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126191493) has the molecular formula C41H32Br2N4O4S and a molecular weight of 836.61 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[3,5-dibromo-4-[(2-cyanophenyl)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-[[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126191493
• Molecular Formula: C41H32Br2N4O4S
• Molecular Weight: 836.61 g/mol
• Exact Mass: 834.05
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[[3,5-dibromo-4-[(2-cyanophenyl)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(Br)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H32Br2N4O4S/c1-3-5-20-32(4-2)47-40(50)33(21-27-22-34(42)38(35(43)23-27)51-25-31-19-13-12-18-30(31)24-44)39(49)46-41(47)52-26-36(48)45-37(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h3-23,37H,1,25-26H2,2H3,(H,45,48)/b20-5-,32-4+,33-21+
• InChIKey: KKUJFYILBDWQIH-DYHNZXCKSA-N
• XLogP: 9.06
• TPSA: 111.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.61
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[3,5-dibromo-4-[(2-cyanophenyl)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-[[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126191493) is N-benzhydryl-2-[(5E)-5-[[3,5-dibromo-4-[(2-cyanophenyl)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-[[3,5-dibromo-4-[(2-cyanophenyl)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-[[3,5-dibromo-4-[(2-cyanophenyl)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(Br)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is KKUJFYILBDWQIH-DYHNZXCKSA-N. The full InChI is InChI=1S/C41H32Br2N4O4S/c1-3-5-20-32(4-2)47-40(50)33(21-27-22-34(42)38(35(43)23-27)51-25-31-19-13-12-18-30(31)24-44)39(49)46-41(47)52-26-36(48)45-37(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h3-23,37H,1,25-26H2,2H3,(H,45,48)/b20-5-,32-4+,33-21+.

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

N-benzhydryl-2-[(5E)-5-[[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 836.61 g/mol, XLogP of 9.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[(5E)-5-[[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126191493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).