methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate

C19H16ClNO3S — CID 2898202

IUPACmethyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=Cc2sccc2C)C1=O
InChIInChI=1S/C19H16ClNO3S/c1-11-8-9-25-16(11)10-15-18(22)17(19(23)24-3)12(2)21(15)14-6-4-13(20)5-7-14/h4-10H,1-3H3
InChIKeyUUWSIYUKRXXQSB-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.59
Rot. Bonds3

About methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate

methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate (PubChem CID 2898202) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate
PubChem CID2898202
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Namemethyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=Cc2sccc2C)C1=O
InChIInChI=1S/C19H16ClNO3S/c1-11-8-9-25-16(11)10-15-18(22)17(19(23)24-3)12(2)21(15)14-6-4-13(20)5-7-14/h4-10H,1-3H3
InChIKeyUUWSIYUKRXXQSB-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126007138
methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 21159278
methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
CID 4561659
methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
CID 1360516
methyl 5-[(4-methoxyphenyl)methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 877194
1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884564
methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 126010307
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
CID 126006683
methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 984980
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 3727266
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate (CID 2898202) is methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=Cc2sccc2C)C1=O.
What is the InChIKey of methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate?
The InChIKey is UUWSIYUKRXXQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-11-8-9-25-16(11)10-15-18(22)17(19(23)24-3)12(2)21(15)14-6-4-13(20)5-7-14/h4-10H,1-3H3.
What are the key properties of methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate?
methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2898202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).