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

C44H40N4O7S — CID 126188380

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

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126188380) has the molecular formula C44H40N4O7S and a molecular weight of 768.89 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]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-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126188380
• Molecular Formula: C44H40N4O7S
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.26
• IUPAC Name: N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(CC=C)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H40N4O7S/c1-5-8-22-35(7-3)47-43(51)37(26-31-24-34(16-6-2)41(38(27-31)54-4)55-28-30-17-15-23-36(25-30)48(52)53)42(50)46-44(47)56-29-39(49)45-40(32-18-11-9-12-19-32)33-20-13-10-14-21-33/h5-15,17-27,40H,1-2,16,28-29H2,3-4H3,(H,45,49)/b22-8-,35-7+,37-26+
• InChIKey: IGVLEMONOCCYRR-FWISBQRPSA-N
• XLogP: 8.30
• TPSA: 140.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]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-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126188380) is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]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-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]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-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(CC=C)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)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-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The InChIKey is IGVLEMONOCCYRR-FWISBQRPSA-N. The full InChI is InChI=1S/C44H40N4O7S/c1-5-8-22-35(7-3)47-43(51)37(26-31-24-34(16-6-2)41(38(27-31)54-4)55-28-30-17-15-23-36(25-30)48(52)53)42(50)46-44(47)56-29-39(49)45-40(32-18-11-9-12-19-32)33-20-13-10-14-21-33/h5-15,17-27,40H,1-2,16,28-29H2,3-4H3,(H,45,49)/b22-8-,35-7+,37-26+.

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

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 768.89 g/mol, XLogP of 8.30, 16 rotatable bonds, 1 hydrogen bond donors, and 8 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-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126188380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).