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

C34H29BrN4O6S — CID 126192129

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

N-benzhydryl-2-[(5E)-5-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126192129) has the molecular formula C34H29BrN4O6S and a molecular weight of 701.60 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[(3-bromo-4-methoxy-5-nitrophenyl)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-4-methoxy-5-nitrophenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126192129
• Molecular Formula: C34H29BrN4O6S
• Molecular Weight: 701.60 g/mol
• Exact Mass: 700.10
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[(3-bromo-4-methoxy-5-nitrophenyl)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([N+](=O)[O-])c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H29BrN4O6S/c1-4-6-17-25(5-2)38-33(42)26(18-22-19-27(35)31(45-3)28(20-22)39(43)44)32(41)37-34(38)46-21-29(40)36-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h4-20,30H,1,21H2,2-3H3,(H,36,40)/b17-6-,25-5+,26-18+
• InChIKey: RUOBSCKHCYDVCA-QICITKFESA-N
• XLogP: 6.76
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.60
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-[(3-bromo-4-methoxy-5-nitrophenyl)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-4-methoxy-5-nitrophenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126192129) is N-benzhydryl-2-[(5E)-5-[(3-bromo-4-methoxy-5-nitrophenyl)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-4-methoxy-5-nitrophenyl)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-4-methoxy-5-nitrophenyl)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([N+](=O)[O-])c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is RUOBSCKHCYDVCA-QICITKFESA-N. The full InChI is InChI=1S/C34H29BrN4O6S/c1-4-6-17-25(5-2)38-33(42)26(18-22-19-27(35)31(45-3)28(20-22)39(43)44)32(41)37-34(38)46-21-29(40)36-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h4-20,30H,1,21H2,2-3H3,(H,36,40)/b17-6-,25-5+,26-18+.

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

N-benzhydryl-2-[(5E)-5-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 701.60 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[(5E)-5-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126192129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).