methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate

C23H23NO5S — CID 126372066

IUPACmethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIInChI=1S/C23H23NO5S/c1-14-21(23(26)29-4)19(11-15-9-10-17(27-2)13-20(15)28-3)22(25)24(14)16-7-6-8-18(12-16)30-5/h6-13H,1-5H3/b19-11-
InChIKeyXRUFTSVMFXWRGU-ODLFYWEKSA-N
MW425.51 g/mol
LogP4.30
Rot. Bonds6

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

methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate (PubChem CID 126372066) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
PubChem CID126372066
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Namemethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIInChI=1S/C23H23NO5S/c1-14-21(23(26)29-4)19(11-15-9-10-17(27-2)13-20(15)28-3)22(25)24(14)16-7-6-8-18(12-16)30-5/h6-13H,1-5H3/b19-11-
InChIKeyXRUFTSVMFXWRGU-ODLFYWEKSA-N
XLogP4.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 5042403
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126064965
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126025527
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94833356
methyl 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1342995
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126380132
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126375003
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6029304
methyl (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126384777
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065033

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate (CID 126372066) is methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)/C1=C\c1ccc(OC)cc1OC.
What is the InChIKey of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate?
The InChIKey is XRUFTSVMFXWRGU-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-14-21(23(26)29-4)19(11-15-9-10-17(27-2)13-20(15)28-3)22(25)24(14)16-7-6-8-18(12-16)30-5/h6-13H,1-5H3/b19-11-.
What are the key properties of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126372066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).