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

C36H34BrN3O5S — CID 126190282

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

N-benzhydryl-2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126190282) has the molecular formula C36H34BrN3O5S and a molecular weight of 700.65 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)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-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126190282
• Molecular Formula: C36H34BrN3O5S
• Molecular Weight: 700.65 g/mol
• Exact Mass: 699.14
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)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(OC)c(OCC)cc2Br)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H34BrN3O5S/c1-5-8-19-27(6-2)40-35(43)28(20-26-21-30(44-4)31(45-7-3)22-29(26)37)34(42)39-36(40)46-23-32(41)38-33(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h5-6,8-22,33H,1,7,23H2,2-4H3,(H,38,41)/b19-8-,27-6+,28-20+
• InChIKey: DUQZSRJIXLBOCY-BRBBWVIMSA-N
• XLogP: 7.25
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.65
LogP ≤ 5	7.25
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-[(2-bromo-4-ethoxy-5-methoxyphenyl)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-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126190282) is N-benzhydryl-2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)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-[(2-bromo-4-ethoxy-5-methoxyphenyl)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-[(2-bromo-4-ethoxy-5-methoxyphenyl)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(OC)c(OCC)cc2Br)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is DUQZSRJIXLBOCY-BRBBWVIMSA-N. The full InChI is InChI=1S/C36H34BrN3O5S/c1-5-8-19-27(6-2)40-35(43)28(20-26-21-30(44-4)31(45-7-3)22-29(26)37)34(42)39-36(40)46-23-32(41)38-33(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h5-6,8-22,33H,1,7,23H2,2-4H3,(H,38,41)/b19-8-,27-6+,28-20+.

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

N-benzhydryl-2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 700.65 g/mol, XLogP of 7.25, 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-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126190282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).