methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate

C22H23NO5S — CID 1001569

IUPACmethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1=Cc1cccs1
InChIInChI=1S/C22H23NO5S/c1-14-20(22(25)28-4)17(13-16-6-5-11-29-16)21(24)23(14)10-9-15-7-8-18(26-2)19(12-15)27-3/h5-8,11-13H,9-10H2,1-4H3
InChIKeyBFMAWHZASOBYHU-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.68
Rot. Bonds7

About methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate

methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (PubChem CID 1001569) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
PubChem CID1001569
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1=Cc1cccs1
InChIInChI=1S/C22H23NO5S/c1-14-20(22(25)28-4)17(13-16-6-5-11-29-16)21(24)23(14)10-9-15-7-8-18(26-2)19(12-15)27-3/h5-8,11-13H,9-10H2,1-4H3
InChIKeyBFMAWHZASOBYHU-UHFFFAOYSA-N
XLogP3.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.68
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'}

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Related Compounds

methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1331575
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2301428
methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 3381046
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847039
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2270378
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373267
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373262
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126071651
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063648
methyl (4Z)-2-methyl-5-oxo-1-prop-2-enyl-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 2184980
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 1262163
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024560

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (CID 1001569) is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1=Cc1cccs1.
What is the InChIKey of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The InChIKey is BFMAWHZASOBYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-14-20(22(25)28-4)17(13-16-6-5-11-29-16)21(24)23(14)10-9-15-7-8-18(26-2)19(12-15)27-3/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is sourced from PubChem (CID 1001569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).