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

C35H32BrN3O5S — CID 126192031

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

N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126192031) has the molecular formula C35H32BrN3O5S and a molecular weight of 686.63 g/mol. Its IUPAC name is N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126192031
• Molecular Formula: C35H32BrN3O5S
• Molecular Weight: 686.63 g/mol
• Exact Mass: 685.12
• IUPAC Name: N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)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(OC)c(OC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H32BrN3O5S/c1-5-7-18-26(6-2)39-34(42)27(19-23-20-28(36)32(44-4)29(21-23)43-3)33(41)38-35(39)45-22-30(40)37-31(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h5-21,31H,1,22H2,2-4H3,(H,37,40)/b18-7-,26-6+,27-19-
• InChIKey: PZWSZYVQKIUAFO-FFLVAILTSA-N
• XLogP: 6.86
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.63
LogP ≤ 5	6.86
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-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126192031) is N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)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-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)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(OC)c(OC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is PZWSZYVQKIUAFO-FFLVAILTSA-N. The full InChI is InChI=1S/C35H32BrN3O5S/c1-5-7-18-26(6-2)39-34(42)27(19-23-20-28(36)32(44-4)29(21-23)43-3)33(41)38-35(39)45-22-30(40)37-31(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h5-21,31H,1,22H2,2-4H3,(H,37,40)/b18-7-,26-6+,27-19-.

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

N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 686.63 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126192031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).