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

C35H31BrClN3O4S — CID 126191680

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

N-benzhydryl-2-[(5E)-5-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126191680) has the molecular formula C35H31BrClN3O4S and a molecular weight of 705.07 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[(3-bromo-5-chloro-4-ethoxyphenyl)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-5-chloro-4-ethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126191680
• Molecular Formula: C35H31BrClN3O4S
• Molecular Weight: 705.07 g/mol
• Exact Mass: 703.09
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[(3-bromo-5-chloro-4-ethoxyphenyl)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(Cl)c(OCC)c(Br)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H31BrClN3O4S/c1-4-7-18-26(5-2)40-34(43)27(19-23-20-28(36)32(44-6-3)29(37)21-23)33(42)39-35(40)45-22-30(41)38-31(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h4-5,7-21,31H,1,6,22H2,2-3H3,(H,38,41)/b18-7-,26-5+,27-19+
• InChIKey: LJHNAEYONXWKJA-CZUMTRSGSA-N
• XLogP: 7.89
• 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	705.07
LogP ≤ 5	7.89
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'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-[(3-bromo-5-chloro-4-ethoxyphenyl)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-5-chloro-4-ethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126191680) is N-benzhydryl-2-[(5E)-5-[(3-bromo-5-chloro-4-ethoxyphenyl)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-5-chloro-4-ethoxyphenyl)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-5-chloro-4-ethoxyphenyl)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(Cl)c(OCC)c(Br)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is LJHNAEYONXWKJA-CZUMTRSGSA-N. The full InChI is InChI=1S/C35H31BrClN3O4S/c1-4-7-18-26(5-2)40-34(43)27(19-23-20-28(36)32(44-6-3)29(37)21-23)33(42)39-35(40)45-22-30(41)38-31(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h4-5,7-21,31H,1,6,22H2,2-3H3,(H,38,41)/b18-7-,26-5+,27-19+.

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

N-benzhydryl-2-[(5E)-5-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 705.07 g/mol, XLogP of 7.89, 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-5-chloro-4-ethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126191680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).