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

C40H33Cl2N3O4S — CID 126188164

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

N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126188164) has the molecular formula C40H33Cl2N3O4S and a molecular weight of 722.69 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)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-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126188164
• Molecular Formula: C40H33Cl2N3O4S
• Molecular Weight: 722.69 g/mol
• Exact Mass: 721.16
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)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(OCc3ccccc3)c(Cl)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H33Cl2N3O4S/c1-3-5-21-31(4-2)45-39(48)32(22-28-23-33(41)37(34(42)24-28)49-25-27-15-9-6-10-16-27)38(47)44-40(45)50-26-35(46)43-36(29-17-11-7-12-18-29)30-19-13-8-14-20-30/h3-24,36H,1,25-26H2,2H3,(H,43,46)/b21-5-,31-4+,32-22+
• InChIKey: GMZWCERHNHWPTP-HMULSRIRSA-N
• XLogP: 8.97
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.69
LogP ≤ 5	8.97
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-[(3,5-dichloro-4-phenylmethoxyphenyl)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-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126188164) is N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)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-[(3,5-dichloro-4-phenylmethoxyphenyl)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-[(3,5-dichloro-4-phenylmethoxyphenyl)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(OCc3ccccc3)c(Cl)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is GMZWCERHNHWPTP-HMULSRIRSA-N. The full InChI is InChI=1S/C40H33Cl2N3O4S/c1-3-5-21-31(4-2)45-39(48)32(22-28-23-33(41)37(34(42)24-28)49-25-27-15-9-6-10-16-27)38(47)44-40(45)50-26-35(46)43-36(29-17-11-7-12-18-29)30-19-13-8-14-20-30/h3-24,36H,1,25-26H2,2H3,(H,43,46)/b21-5-,31-4+,32-22+.

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

N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 722.69 g/mol, XLogP of 8.97, 12 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-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126188164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).