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

C33H28IN3O3S — CID 126191231

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

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126191231) has the molecular formula C33H28IN3O3S and a molecular weight of 673.58 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126191231
• Molecular Formula: C33H28IN3O3S
• Molecular Weight: 673.58 g/mol
• Exact Mass: 673.09
• IUPAC Name: N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(I)cc2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H28IN3O3S/c1-3-5-16-27(4-2)37-32(40)28(21-23-17-19-26(34)20-18-23)31(39)36-33(37)41-22-29(38)35-30(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h3-21,30H,1,22H2,2H3,(H,35,38)/b16-5-,27-4+,28-21+
• InChIKey: IXDRIUBBGSPACI-FMWYSGSYSA-N
• XLogP: 6.68
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.58
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126191231) is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(I)cc2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is IXDRIUBBGSPACI-FMWYSGSYSA-N. The full InChI is InChI=1S/C33H28IN3O3S/c1-3-5-16-27(4-2)37-32(40)28(21-23-17-19-26(34)20-18-23)31(39)36-33(37)41-22-29(38)35-30(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h3-21,30H,1,22H2,2H3,(H,35,38)/b16-5-,27-4+,28-21+.

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

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 673.58 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126191231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).