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

C42H42N4O3S — CID 126192220

IUPACN-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
SMILESC=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H42N4O3S/c1-7-9-20-35(8-2)46-41(49)37(26-34-25-29(5)45(30(34)6)36-23-21-31(22-24-36)28(3)4)40(48)44-42(46)50-27-38(47)43-39(32-16-12-10-13-17-32)33-18-14-11-15-19-33/h7-26,28,39H,1,27H2,2-6H3,(H,43,47)/b20-9-,35-8+,37-26+
InChIKeyUAQRUNWVMVPSNW-UFVXGBARSA-N
MW682.89 g/mol
LogP8.61
Rot. Bonds11

About 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

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 (PubChem CID 126192220) has the molecular formula C42H42N4O3S and a molecular weight of 682.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID126192220
Molecular FormulaC42H42N4O3S
Molecular Weight682.89 g/mol
Exact Mass682.30
IUPAC NameN-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
SMILESC=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H42N4O3S/c1-7-9-20-35(8-2)46-41(49)37(26-34-25-29(5)45(30(34)6)36-23-21-31(22-24-36)28(3)4)40(48)44-42(46)50-27-38(47)43-39(32-16-12-10-13-17-32)33-18-14-11-15-19-33/h7-26,28,39H,1,27H2,2-6H3,(H,43,47)/b20-9-,35-8+,37-26+
InChIKeyUAQRUNWVMVPSNW-UFVXGBARSA-N
XLogP8.61
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
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)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191231
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
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
N-benzhydryl-2-[(5E)-5-(furan-2-ylmethylidene)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191912
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-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126188164
N-benzhydryl-2-[(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191399
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)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-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is UAQRUNWVMVPSNW-UFVXGBARSA-N. The full InChI is InChI=1S/C42H42N4O3S/c1-7-9-20-35(8-2)46-41(49)37(26-34-25-29(5)45(30(34)6)36-23-21-31(22-24-36)28(3)4)40(48)44-42(46)50-27-38(47)43-39(32-16-12-10-13-17-32)33-18-14-11-15-19-33/h7-26,28,39H,1,27H2,2-6H3,(H,43,47)/b20-9-,35-8+,37-26+.
What are the key properties of 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?
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 has a molecular weight of 682.89 g/mol, XLogP of 8.61, 11 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-[[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 is sourced from PubChem (CID 126192220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).