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

C35H30N4O4S — CID 126192282

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

N-benzhydryl-2-[(5E)-5-[[4-(cyanomethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126192282) has the molecular formula C35H30N4O4S and a molecular weight of 602.72 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[4-(cyanomethoxy)phenyl]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-(cyanomethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126192282
• Molecular Formula: C35H30N4O4S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.20
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[[4-(cyanomethoxy)phenyl]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(OCC#N)cc2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H30N4O4S/c1-3-5-16-28(4-2)39-34(42)30(23-25-17-19-29(20-18-25)43-22-21-36)33(41)38-35(39)44-24-31(40)37-32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h3-20,23,32H,1,22,24H2,2H3,(H,37,40)/b16-5-,28-4+,30-23+
• InChIKey: VPCORXNGPHEKLH-QSRQKLKJSA-N
• XLogP: 5.98
• TPSA: 111.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	5.98
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-(cyanomethoxy)phenyl]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-(cyanomethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126192282) is N-benzhydryl-2-[(5E)-5-[[4-(cyanomethoxy)phenyl]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-(cyanomethoxy)phenyl]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-(cyanomethoxy)phenyl]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(OCC#N)cc2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is VPCORXNGPHEKLH-QSRQKLKJSA-N. The full InChI is InChI=1S/C35H30N4O4S/c1-3-5-16-28(4-2)39-34(42)30(23-25-17-19-29(20-18-25)43-22-21-36)33(41)38-35(39)44-24-31(40)37-32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h3-20,23,32H,1,22,24H2,2H3,(H,37,40)/b16-5-,28-4+,30-23+.

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

N-benzhydryl-2-[(5E)-5-[[4-(cyanomethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 602.72 g/mol, XLogP of 5.98, 11 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-(cyanomethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126192282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).