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

C45H38IN3O5S — CID 126191229

About N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126191229) has the molecular formula C45H38IN3O5S and a molecular weight of 859.79 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-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 126191229
• Molecular Formula: C45H38IN3O5S
• Molecular Weight: 859.79 g/mol
• Exact Mass: 859.16
• IUPAC Name: N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(I)c(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H38IN3O5S/c1-4-6-21-36(5-2)49-44(52)37(25-31-26-38(46)42(39(27-31)53-3)54-28-30-22-23-32-15-13-14-20-35(32)24-30)43(51)48-45(49)55-29-40(50)47-41(33-16-9-7-10-17-33)34-18-11-8-12-19-34/h4-27,41H,1,28-29H2,2-3H3,(H,47,50)/b21-6-,36-5+,37-25+
• InChIKey: IWTGFVHMIZTKGS-WQZRLSSLSA-N
• XLogP: 9.43
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.79
LogP ≤ 5	9.43
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-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126191229) is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(I)c(OCc3ccc4ccccc4c3)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-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?

The InChIKey is IWTGFVHMIZTKGS-WQZRLSSLSA-N. The full InChI is InChI=1S/C45H38IN3O5S/c1-4-6-21-36(5-2)49-44(52)37(25-31-26-38(46)42(39(27-31)53-3)54-28-30-22-23-32-15-13-14-20-35(32)24-30)43(51)48-45(49)55-29-40(50)47-41(33-16-9-7-10-17-33)34-18-11-8-12-19-34/h4-27,41H,1,28-29H2,2-3H3,(H,47,50)/b21-6-,36-5+,37-25+.

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-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 859.79 g/mol, XLogP of 9.43, 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-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126191229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).