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

C39H35IN4O3S — CID 126192283

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

N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126192283) has the molecular formula C39H35IN4O3S and a molecular weight of 766.71 g/mol. Its IUPAC name is N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126192283
• Molecular Formula: C39H35IN4O3S
• Molecular Weight: 766.71 g/mol
• Exact Mass: 766.15
• IUPAC Name: N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H35IN4O3S/c1-5-7-18-32(6-2)44-38(47)34(24-30-23-26(3)43(27(30)4)33-21-19-31(40)20-22-33)37(46)42-39(44)48-25-35(45)41-36(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h5-24,36H,1,25H2,2-4H3,(H,41,45)/b18-7-,32-6+,34-24-
• InChIKey: VPDRPUHRLACLGB-JPXNXDTOSA-N
• XLogP: 8.09
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.71
LogP ≤ 5	8.09
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': 'pyrrole_A(118)', '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'}

Frequently Asked Questions

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

The IUPAC name of N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126192283) is N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is VPDRPUHRLACLGB-JPXNXDTOSA-N. The full InChI is InChI=1S/C39H35IN4O3S/c1-5-7-18-32(6-2)44-38(47)34(24-30-23-26(3)43(27(30)4)33-21-19-31(40)20-22-33)37(46)42-39(44)48-25-35(45)41-36(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h5-24,36H,1,25H2,2-4H3,(H,41,45)/b18-7-,32-6+,34-24-.

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

N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 766.71 g/mol, XLogP of 8.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126192283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).