methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate

C22H21NO4S — CID 5042403

IUPACmethyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)C1=Cc1ccccc1OC
InChIInChI=1S/C22H21NO4S/c1-14-20(22(25)27-3)18(12-15-8-5-6-11-19(15)26-2)21(24)23(14)16-9-7-10-17(13-16)28-4/h5-13H,1-4H3
InChIKeyBQMMGQRGIKNFLP-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.29
Rot. Bonds5

About methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate

methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate (PubChem CID 5042403) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
PubChem CID5042403
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namemethyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)C1=Cc1ccccc1OC
InChIInChI=1S/C22H21NO4S/c1-14-20(22(25)27-3)18(12-15-8-5-6-11-19(15)26-2)21(24)23(14)16-9-7-10-17(13-16)28-4/h5-13H,1-4H3
InChIKeyBQMMGQRGIKNFLP-UHFFFAOYSA-N
XLogP4.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate 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

methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126372066
methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126380132
methyl 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1342995
methyl (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126384777
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94833356
methyl (4Z)-1-(3-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94833333
ethyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 990116
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058453
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863383

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate (CID 5042403) is methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)C1=Cc1ccccc1OC.
What is the InChIKey of methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate?
The InChIKey is BQMMGQRGIKNFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-14-20(22(25)27-3)18(12-15-8-5-6-11-19(15)26-2)21(24)23(14)16-9-7-10-17(13-16)28-4/h5-13H,1-4H3.
What are the key properties of methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate?
methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 5042403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).