N-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

C38H36BrN3O5S — CID 126191689

IUPACN-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
SMILESC=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(OCC)c(OCC=C)cc2Br)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H36BrN3O5S/c1-5-9-20-29(7-3)42-37(45)30(22-28-23-32(46-8-4)33(24-31(28)39)47-21-6-2)36(44)41-38(42)48-25-34(43)40-35(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h5-7,9-20,22-24,35H,1-2,8,21,25H2,3-4H3,(H,40,43)/b20-9-,29-7+,30-22+
InChIKeyLLYNJXYUBPRZTF-GTMOSFRESA-N
MW726.69 g/mol
LogP7.81
Rot. Bonds14

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

N-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126191689) has the molecular formula C38H36BrN3O5S and a molecular weight of 726.69 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
PubChem CID126191689
Molecular FormulaC38H36BrN3O5S
Molecular Weight726.69 g/mol
Exact Mass725.16
IUPAC NameN-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
SMILESC=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(OCC)c(OCC=C)cc2Br)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H36BrN3O5S/c1-5-9-20-29(7-3)42-37(45)30(22-28-23-32(46-8-4)33(24-31(28)39)47-21-6-2)36(44)41-38(42)48-25-34(43)40-35(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h5-7,9-20,22-24,35H,1-2,8,21,25H2,3-4H3,(H,40,43)/b20-9-,29-7+,30-22+
InChIKeyLLYNJXYUBPRZTF-GTMOSFRESA-N
XLogP7.81
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.69
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)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-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126191689) is N-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)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-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)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-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)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(OCC)c(OCC=C)cc2Br)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LLYNJXYUBPRZTF-GTMOSFRESA-N. The full InChI is InChI=1S/C38H36BrN3O5S/c1-5-9-20-29(7-3)42-37(45)30(22-28-23-32(46-8-4)33(24-31(28)39)47-21-6-2)36(44)41-38(42)48-25-34(43)40-35(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h5-7,9-20,22-24,35H,1-2,8,21,25H2,3-4H3,(H,40,43)/b20-9-,29-7+,30-22+.
What are the key properties of N-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 726.69 g/mol, XLogP of 7.81, 14 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-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126191689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).