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

C44H35I2N3O4S — CID 126190860

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

N-benzhydryl-2-[(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126190860) has the molecular formula C44H35I2N3O4S and a molecular weight of 955.66 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)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-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126190860
• Molecular Formula: C44H35I2N3O4S
• Molecular Weight: 955.66 g/mol
• Exact Mass: 955.04
• IUPAC Name: N-benzhydryl-2-[(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)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/c2cc(I)c(OCc3cccc4ccccc34)c(I)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H35I2N3O4S/c1-3-5-22-34(4-2)49-43(52)36(24-29-25-37(45)41(38(46)26-29)53-27-33-21-14-20-30-15-12-13-23-35(30)33)42(51)48-44(49)54-28-39(50)47-40(31-16-8-6-9-17-31)32-18-10-7-11-19-32/h3-26,40H,1,27-28H2,2H3,(H,47,50)/b22-5-,34-4+,36-24+
• InChIKey: HDMDICKWCURCIY-WWXXKSMJSA-N
• XLogP: 10.02
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.66
LogP ≤ 5	10.02
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': '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)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)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-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126190860) is N-benzhydryl-2-[(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)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-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)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-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)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/c2cc(I)c(OCc3cccc4ccccc34)c(I)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is HDMDICKWCURCIY-WWXXKSMJSA-N. The full InChI is InChI=1S/C44H35I2N3O4S/c1-3-5-22-34(4-2)49-43(52)36(24-29-25-37(45)41(38(46)26-29)53-27-33-21-14-20-30-15-12-13-23-35(30)33)42(51)48-44(49)54-28-39(50)47-40(31-16-8-6-9-17-31)32-18-10-7-11-19-32/h3-26,40H,1,27-28H2,2H3,(H,47,50)/b22-5-,34-4+,36-24+.

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

N-benzhydryl-2-[(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 955.66 g/mol, XLogP of 10.02, 12 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-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126190860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).