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

C29H30N2O5S — CID 85061278

IUPACmethyl 4-[[2-(hydroxymethyl)-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(CO)CCCCOc2ccccc2)cc1
InChIInChI=1S/C29H30N2O5S/c1-31-16-15-30-28(31)37-25-19-29(20-32,14-6-7-17-36-23-8-4-3-5-9-23)24(26(25)33)18-21-10-12-22(13-11-21)27(34)35-2/h3-5,8-13,15-16,18-19,32H,6-7,14,17,20H2,1-2H3
InChIKeyAPWRRLXWEUIAIC-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.08
Rot. Bonds11

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

methyl 4-[[2-(hydroxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate (PubChem CID 85061278) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is methyl 4-[[2-(hydroxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(hydroxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate
PubChem CID85061278
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Namemethyl 4-[[2-(hydroxymethyl)-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(CO)CCCCOc2ccccc2)cc1
InChIInChI=1S/C29H30N2O5S/c1-31-16-15-30-28(31)37-25-19-29(20-32,14-6-7-17-36-23-8-4-3-5-9-23)24(26(25)33)18-21-10-12-22(13-11-21)27(34)35-2/h3-5,8-13,15-16,18-19,32H,6-7,14,17,20H2,1-2H3
InChIKeyAPWRRLXWEUIAIC-UHFFFAOYSA-N
XLogP5.08
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(hydroxymethyl)-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-(hydroxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate (CID 85061278) is methyl 4-[[2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)CCCCOc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(hydroxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate?
The InChIKey is APWRRLXWEUIAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-31-16-15-30-28(31)37-25-19-29(20-32,14-6-7-17-36-23-8-4-3-5-9-23)24(26(25)33)18-21-10-12-22(13-11-21)27(34)35-2/h3-5,8-13,15-16,18-19,32H,6-7,14,17,20H2,1-2H3.
What are the key properties of methyl 4-[[2-(hydroxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate?
methyl 4-[[2-(hydroxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate has a molecular weight of 518.64 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(hydroxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]methyl]benzoate is sourced from PubChem (CID 85061278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).