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

C43H37FN4O3S — CID 126191258

About N-benzhydryl-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-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-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126191258) has the molecular formula C43H37FN4O3S and a molecular weight of 708.86 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-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-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126191258
• Molecular Formula: C43H37FN4O3S
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.26
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-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/c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H37FN4O3S/c1-4-6-22-33(5-2)48-42(51)36(26-35-29(3)47(38-25-16-14-23-34(35)38)27-32-21-13-15-24-37(32)44)41(50)46-43(48)52-28-39(49)45-40(30-17-9-7-10-18-30)31-19-11-8-12-20-31/h4-26,40H,1,27-28H2,2-3H3,(H,45,49)/b22-6-,33-5+,36-26+
• InChIKey: ZXTNJTJHTHDPLA-FIACUALZSA-N
• XLogP: 8.53
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	8.53
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-[(2-fluorophenyl)methyl]-2-methylindol-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-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126191258) is N-benzhydryl-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-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-[(2-fluorophenyl)methyl]-2-methylindol-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-[(2-fluorophenyl)methyl]-2-methylindol-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/c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is ZXTNJTJHTHDPLA-FIACUALZSA-N. The full InChI is InChI=1S/C43H37FN4O3S/c1-4-6-22-33(5-2)48-42(51)36(26-35-29(3)47(38-25-16-14-23-34(35)38)27-32-21-13-15-24-37(32)44)41(50)46-43(48)52-28-39(49)45-40(30-17-9-7-10-18-30)31-19-11-8-12-20-31/h4-26,40H,1,27-28H2,2-3H3,(H,45,49)/b22-6-,33-5+,36-26+.

What are the key properties of N-benzhydryl-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-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-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 708.86 g/mol, XLogP of 8.53, 11 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-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126191258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).