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

C42H38IN3O5S — CID 126188837

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

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126188837) has the molecular formula C42H38IN3O5S and a molecular weight of 823.75 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]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-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126188837
• Molecular Formula: C42H38IN3O5S
• Molecular Weight: 823.75 g/mol
• Exact Mass: 823.16
• IUPAC Name: N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H38IN3O5S/c1-5-7-21-33(6-2)46-41(49)34(23-30-24-35(43)39(36(25-30)50-4)51-26-29-16-14-15-28(3)22-29)40(48)45-42(46)52-27-37(47)44-38(31-17-10-8-11-18-31)32-19-12-9-13-20-32/h5-25,38H,1,26-27H2,2-4H3,(H,44,47)/b21-7-,33-6+,34-23+
• InChIKey: MVTQFHSZEJSCPX-IDRDTGJUSA-N
• XLogP: 8.58
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.75
LogP ≤ 5	8.58
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': 'iodine', '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)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]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-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126188837) is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]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-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]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-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(I)c(OCc3cccc(C)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-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The InChIKey is MVTQFHSZEJSCPX-IDRDTGJUSA-N. The full InChI is InChI=1S/C42H38IN3O5S/c1-5-7-21-33(6-2)46-41(49)34(23-30-24-35(43)39(36(25-30)50-4)51-26-29-16-14-15-28(3)22-29)40(48)45-42(46)52-27-37(47)44-38(31-17-10-8-11-18-31)32-19-12-9-13-20-32/h5-25,38H,1,26-27H2,2-4H3,(H,44,47)/b21-7-,33-6+,34-23+.

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

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 823.75 g/mol, XLogP of 8.58, 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)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126188837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).