methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate

C20H19NO3S — CID 3381046

IUPACmethyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1cccs1
InChIInChI=1S/C20H19NO3S/c1-14-18(20(23)24-2)17(13-16-9-6-12-25-16)19(22)21(14)11-10-15-7-4-3-5-8-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyYSABPGXIYWTTBG-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.66
Rot. Bonds5

About methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate

methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (PubChem CID 3381046) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
PubChem CID3381046
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Namemethyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1cccs1
InChIInChI=1S/C20H19NO3S/c1-14-18(20(23)24-2)17(13-16-9-6-12-25-16)19(22)21(14)11-10-15-7-4-3-5-8-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyYSABPGXIYWTTBG-UHFFFAOYSA-N
XLogP3.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 1001569
methyl (4Z)-2-methyl-5-oxo-1-prop-2-enyl-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 2184980
methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 804552
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 1262163
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373249
methyl (4Z)-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 7325441
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 126024230
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 3294186
methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 715874
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2301428

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (CID 3381046) is methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1cccs1.
What is the InChIKey of methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The InChIKey is YSABPGXIYWTTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-14-18(20(23)24-2)17(13-16-9-6-12-25-16)19(22)21(14)11-10-15-7-4-3-5-8-15/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is sourced from PubChem (CID 3381046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).