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

C39H42N4O3S — CID 126189948

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

N-benzhydryl-2-[(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126189948) has the molecular formula C39H42N4O3S and a molecular weight of 646.86 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126189948
• Molecular Formula: C39H42N4O3S
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.30
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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(C)n(C3CCCCC3)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H42N4O3S/c1-5-7-21-32(6-2)43-38(46)34(25-31-24-27(3)42(28(31)4)33-22-15-10-16-23-33)37(45)41-39(43)47-26-35(44)40-36(29-17-11-8-12-18-29)30-19-13-9-14-20-30/h5-9,11-14,17-21,24-25,33,36H,1,10,15-16,22-23,26H2,2-4H3,(H,40,44)/b21-7-,32-6+,34-25+
• InChIKey: CZMQLOMMAYLSIS-UJEOSYDCSA-N
• XLogP: 8.00
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	8.00
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-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126189948) is N-benzhydryl-2-[(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)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(C)n(C3CCCCC3)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is CZMQLOMMAYLSIS-UJEOSYDCSA-N. The full InChI is InChI=1S/C39H42N4O3S/c1-5-7-21-32(6-2)43-38(46)34(25-31-24-27(3)42(28(31)4)33-22-15-10-16-23-33)37(45)41-39(43)47-26-35(44)40-36(29-17-11-8-12-18-29)30-19-13-9-14-20-30/h5-9,11-14,17-21,24-25,33,36H,1,10,15-16,22-23,26H2,2-4H3,(H,40,44)/b21-7-,32-6+,34-25+.

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

N-benzhydryl-2-[(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 646.86 g/mol, XLogP of 8.00, 10 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-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126189948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).