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

C29H30N2O4S — CID 139654226

IUPACmethyl 4-[[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C(=O)C(Sc3nccn3C)=CC2(C)CCCCOc2ccccc2)cc1
InChIInChI=1S/C29H30N2O4S/c1-29(15-7-8-18-35-23-9-5-4-6-10-23)20-25(36-28-30-16-17-31(28)2)26(32)24(29)19-21-11-13-22(14-12-21)27(33)34-3/h4-6,9-14,16-17,19-20H,7-8,15,18H2,1-3H3
InChIKeyXODMJWZLOIHPLT-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.10
Rot. Bonds10

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

methyl 4-[[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate (PubChem CID 139654226) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is methyl 4-[[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-[[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate
PubChem CID139654226
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Namemethyl 4-[[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C(=O)C(Sc3nccn3C)=CC2(C)CCCCOc2ccccc2)cc1
InChIInChI=1S/C29H30N2O4S/c1-29(15-7-8-18-35-23-9-5-4-6-10-23)20-25(36-28-30-16-17-31(28)2)26(32)24(29)19-21-11-13-22(14-12-21)27(33)34-3/h4-6,9-14,16-17,19-20H,7-8,15,18H2,1-3H3
InChIKeyXODMJWZLOIHPLT-UHFFFAOYSA-N
XLogP6.10
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.10
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-[[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-[[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate (CID 139654226) is methyl 4-[[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-[[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-[[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2C(=O)C(Sc3nccn3C)=CC2(C)CCCCOc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate?
The InChIKey is XODMJWZLOIHPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-29(15-7-8-18-35-23-9-5-4-6-10-23)20-25(36-28-30-16-17-31(28)2)26(32)24(29)19-21-11-13-22(14-12-21)27(33)34-3/h4-6,9-14,16-17,19-20H,7-8,15,18H2,1-3H3.
What are the key properties of methyl 4-[[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate?
methyl 4-[[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 502.64 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[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 139654226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).