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

C36H30BrN3O4S — CID 126192145

About N-benzhydryl-2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)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-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126192145) has the molecular formula C36H30BrN3O4S and a molecular weight of 680.62 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)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-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126192145
• Molecular Formula: C36H30BrN3O4S
• Molecular Weight: 680.62 g/mol
• Exact Mass: 679.11
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• SMILES: C#CCOc1ccc(/C=C2\C(=O)N=C(SCC(=O)NC(c3ccccc3)c3ccccc3)N(C(/C=C\C=C)=C/C)C2=O)cc1Br
• InChI: InChI=1S/C36H30BrN3O4S/c1-4-7-18-28(6-3)40-35(43)29(22-25-19-20-31(30(37)23-25)44-21-5-2)34(42)39-36(40)45-24-32(41)38-33(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h2,4,6-20,22-23,33H,1,21,24H2,3H3,(H,38,41)/b18-7-,28-6+,29-22+
• InChIKey: SAQFRDBLUWSWFX-JXJWDXPYSA-N
• XLogP: 6.85
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.62
LogP ≤ 5	6.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)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-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126192145) is N-benzhydryl-2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)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-prop-2-ynoxyphenyl)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-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C#CCOc1ccc(/C=C2\C(=O)N=C(SCC(=O)NC(c3ccccc3)c3ccccc3)N(C(/C=C\C=C)=C/C)C2=O)cc1Br.

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

The InChIKey is SAQFRDBLUWSWFX-JXJWDXPYSA-N. The full InChI is InChI=1S/C36H30BrN3O4S/c1-4-7-18-28(6-3)40-35(43)29(22-25-19-20-31(30(37)23-25)44-21-5-2)34(42)39-36(40)45-24-32(41)38-33(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h2,4,6-20,22-23,33H,1,21,24H2,3H3,(H,38,41)/b18-7-,28-6+,29-22+.

What are the key properties of N-benzhydryl-2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)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-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 680.62 g/mol, XLogP of 6.85, 11 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-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126192145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).