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

C41H36FN3O5S — CID 126189574

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

N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126189574) has the molecular formula C41H36FN3O5S and a molecular weight of 701.82 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]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-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126189574
• Molecular Formula: C41H36FN3O5S
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.24
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]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/c2ccc(OCc3cccc(F)c3)c(OC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H36FN3O5S/c1-4-6-20-33(5-2)45-40(48)34(24-28-21-22-35(36(25-28)49-3)50-26-29-14-13-19-32(42)23-29)39(47)44-41(45)51-27-37(46)43-38(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h4-25,38H,1,26-27H2,2-3H3,(H,43,46)/b20-6-,33-5+,34-24+
• InChIKey: BFIZIINJARKKMZ-LYVUSLOXSA-N
• XLogP: 7.81
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]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-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126189574) is N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]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-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]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-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]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/c2ccc(OCc3cccc(F)c3)c(OC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is BFIZIINJARKKMZ-LYVUSLOXSA-N. The full InChI is InChI=1S/C41H36FN3O5S/c1-4-6-20-33(5-2)45-40(48)34(24-28-21-22-35(36(25-28)49-3)50-26-29-14-13-19-32(42)23-29)39(47)44-41(45)51-27-37(46)43-38(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h4-25,38H,1,26-27H2,2-3H3,(H,43,46)/b20-6-,33-5+,34-24+.

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

N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 701.82 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126189574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).