methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate

C33H38N2O4S — CID 139654219

IUPACmethyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate
SMILESCCCCC1=C(Sc2nccn2C)C(=O)C(=Cc2ccc(C(=O)OC)cc2)C1(C)CCCCOc1ccccc1
InChIInChI=1S/C33H38N2O4S/c1-5-6-14-27-30(40-32-34-20-21-35(32)3)29(36)28(23-24-15-17-25(18-16-24)31(37)38-4)33(27,2)19-10-11-22-39-26-12-8-7-9-13-26/h7-9,12-13,15-18,20-21,23H,5-6,10-11,14,19,22H2,1-4H3
InChIKeyJGPMURQEQVFKFY-UHFFFAOYSA-N
MW558.74 g/mol
LogP7.66
Rot. Bonds13

About methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate

methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate (PubChem CID 139654219) has the molecular formula C33H38N2O4S and a molecular weight of 558.74 g/mol. Its IUPAC name is methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate
PubChem CID139654219
Molecular FormulaC33H38N2O4S
Molecular Weight558.74 g/mol
Exact Mass558.26
IUPAC Namemethyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate
SMILESCCCCC1=C(Sc2nccn2C)C(=O)C(=Cc2ccc(C(=O)OC)cc2)C1(C)CCCCOc1ccccc1
InChIInChI=1S/C33H38N2O4S/c1-5-6-14-27-30(40-32-34-20-21-35(32)3)29(36)28(23-24-15-17-25(18-16-24)31(37)38-4)33(27,2)19-10-11-22-39-26-12-8-7-9-13-26/h7-9,12-13,15-18,20-21,23H,5-6,10-11,14,19,22H2,1-4H3
InChIKeyJGPMURQEQVFKFY-UHFFFAOYSA-N
XLogP7.66
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate (CID 139654219) is methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate is CCCCC1=C(Sc2nccn2C)C(=O)C(=Cc2ccc(C(=O)OC)cc2)C1(C)CCCCOc1ccccc1.
What is the InChIKey of methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate?
The InChIKey is JGPMURQEQVFKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4S/c1-5-6-14-27-30(40-32-34-20-21-35(32)3)29(36)28(23-24-15-17-25(18-16-24)31(37)38-4)33(27,2)19-10-11-22-39-26-12-8-7-9-13-26/h7-9,12-13,15-18,20-21,23H,5-6,10-11,14,19,22H2,1-4H3.
What are the key properties of methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate?
methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate has a molecular weight of 558.74 g/mol, XLogP of 7.66, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-butyl-2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate is sourced from PubChem (CID 139654219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).