methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C24H25NO4S — CID 73058498

IUPACmethyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1
InChIInChI=1S/C24H25NO4S/c1-16-13-22(23(26)15-30-14-18-5-11-21(28-3)12-6-18)17(2)25(16)20-9-7-19(8-10-20)24(27)29-4/h5-13H,14-15H2,1-4H3
InChIKeyMGZAYXLHYDPOOC-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.01
Rot. Bonds8

About methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 73058498) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID73058498
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Namemethyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1
InChIInChI=1S/C24H25NO4S/c1-16-13-22(23(26)15-30-14-18-5-11-21(28-3)12-6-18)17(2)25(16)20-9-7-19(8-10-20)24(27)29-4/h5-13H,14-15H2,1-4H3
InChIKeyMGZAYXLHYDPOOC-UHFFFAOYSA-N
XLogP5.01
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]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-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 73058498) is methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is MGZAYXLHYDPOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-16-13-22(23(26)15-30-14-18-5-11-21(28-3)12-6-18)17(2)25(16)20-9-7-19(8-10-20)24(27)29-4/h5-13H,14-15H2,1-4H3.
What are the key properties of methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 423.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 73058498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).