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

C38H32N4O6S — CID 126190067

IUPACN-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
SMILESC=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32N4O6S/c1-4-6-17-29(5-2)41-37(45)31(23-30-20-21-33(48-30)28-19-18-25(3)32(22-28)42(46)47)36(44)40-38(41)49-24-34(43)39-35(26-13-9-7-10-14-26)27-15-11-8-12-16-27/h4-23,35H,1,24H2,2-3H3,(H,39,43)/b17-6-,29-5+,31-23+
InChIKeyDOYAFQGQAMWPEN-OCWCBZJMSA-N
MW672.76 g/mol
LogP7.56
Rot. Bonds11

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

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126190067) has the molecular formula C38H32N4O6S and a molecular weight of 672.76 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
PubChem CID126190067
Molecular FormulaC38H32N4O6S
Molecular Weight672.76 g/mol
Exact Mass672.20
IUPAC NameN-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
SMILESC=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32N4O6S/c1-4-6-17-29(5-2)41-37(45)31(23-30-20-21-33(48-30)28-19-18-25(3)32(22-28)42(46)47)36(44)40-38(41)49-24-34(43)39-35(26-13-9-7-10-14-26)27-15-11-8-12-16-27/h4-23,35H,1,24H2,2-3H3,(H,39,43)/b17-6-,29-5+,31-23+
InChIKeyDOYAFQGQAMWPEN-OCWCBZJMSA-N
XLogP7.56
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]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-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126190067) is N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]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-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]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-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)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-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is DOYAFQGQAMWPEN-OCWCBZJMSA-N. The full InChI is InChI=1S/C38H32N4O6S/c1-4-6-17-29(5-2)41-37(45)31(23-30-20-21-33(48-30)28-19-18-25(3)32(22-28)42(46)47)36(44)40-38(41)49-24-34(43)39-35(26-13-9-7-10-14-26)27-15-11-8-12-16-27/h4-23,35H,1,24H2,2-3H3,(H,39,43)/b17-6-,29-5+,31-23+.
What are the key properties of N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 672.76 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126190067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).