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

C42H40N4O4S — CID 126192075

IUPACN-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]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(C)n(-c3ccc(OCC=C)cc3)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H40N4O4S/c1-6-9-20-34(8-3)46-41(49)37(27-33-26-29(4)45(30(33)5)35-21-23-36(24-22-35)50-25-7-2)40(48)44-42(46)51-28-38(47)43-39(31-16-12-10-13-17-31)32-18-14-11-15-19-32/h6-24,26-27,39H,1-2,25,28H2,3-5H3,(H,43,47)/b20-9-,34-8+,37-27+
InChIKeyQQVFSGFTEYMNSJ-PTYVHYODSA-N
MW696.87 g/mol
LogP8.05
Rot. Bonds13

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

N-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126192075) has the molecular formula C42H40N4O4S and a molecular weight of 696.87 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]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-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
PubChem CID126192075
Molecular FormulaC42H40N4O4S
Molecular Weight696.87 g/mol
Exact Mass696.28
IUPAC NameN-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]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(C)n(-c3ccc(OCC=C)cc3)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H40N4O4S/c1-6-9-20-34(8-3)46-41(49)37(27-33-26-29(4)45(30(33)5)35-21-23-36(24-22-35)50-25-7-2)40(48)44-42(46)51-28-38(47)43-39(31-16-12-10-13-17-31)32-18-14-11-15-19-32/h6-24,26-27,39H,1-2,25,28H2,3-5H3,(H,43,47)/b20-9-,34-8+,37-27+
InChIKeyQQVFSGFTEYMNSJ-PTYVHYODSA-N
XLogP8.05
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 58.05
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': 'pyrrole_A(118)', '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'}

Analyze N-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide with MolForge

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Related Compounds

N-benzhydryl-2-[(5Z)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126192283
N-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126192220
N-benzhydryl-2-[(5E)-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126188035
N-benzhydryl-2-[(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126189948
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
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
ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126191379
ethyl 2-[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]phenoxy]acetate
CID 126190612
N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126189999
N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191231
N-benzhydryl-2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126190282
N-benzhydryl-2-[(5E)-5-[(4-bromophenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126190446

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]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-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126192075) is N-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]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-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]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-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]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(C)n(-c3ccc(OCC=C)cc3)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is QQVFSGFTEYMNSJ-PTYVHYODSA-N. The full InChI is InChI=1S/C42H40N4O4S/c1-6-9-20-34(8-3)46-41(49)37(27-33-26-29(4)45(30(33)5)35-21-23-36(24-22-35)50-25-7-2)40(48)44-42(46)51-28-38(47)43-39(31-16-12-10-13-17-31)32-18-14-11-15-19-32/h6-24,26-27,39H,1-2,25,28H2,3-5H3,(H,43,47)/b20-9-,34-8+,37-27+.
What are the key properties of N-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 696.87 g/mol, XLogP of 8.05, 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)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126192075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).