methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate

C18H13Cl2NO3S — CID 126024230

IUPACmethyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C18H13Cl2NO3S/c1-10-16(18(23)24-2)15(9-14-4-3-5-25-14)17(22)21(10)13-7-11(19)6-12(20)8-13/h3-9H,1-2H3/b15-9-
InChIKeyGJNMSIOVJXLNHZ-DHDCSXOGSA-N
MW394.28 g/mol
LogP4.93
Rot. Bonds3

About methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate

methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (PubChem CID 126024230) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
PubChem CID126024230
Molecular FormulaC18H13Cl2NO3S
Molecular Weight394.28 g/mol
Exact Mass393.00
IUPAC Namemethyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C18H13Cl2NO3S/c1-10-16(18(23)24-2)15(9-14-4-3-5-25-14)17(22)21(10)13-7-11(19)6-12(20)8-13/h3-9H,1-2H3/b15-9-
InChIKeyGJNMSIOVJXLNHZ-DHDCSXOGSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.93
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 (4Z)-1-(3,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022321
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024864
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066673
methyl (4Z)-2-methyl-5-oxo-1-prop-2-enyl-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 2184980
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126030395
methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 3381046
methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 21159278
methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 158246512
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027879
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
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-[[(2S)-oxolan-2-yl]methyl]-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 7325441

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (CID 126024230) is methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1cccs1.
What is the InChIKey of methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The InChIKey is GJNMSIOVJXLNHZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c1-10-16(18(23)24-2)15(9-14-4-3-5-25-14)17(22)21(10)13-7-11(19)6-12(20)8-13/h3-9H,1-2H3/b15-9-.
What are the key properties of methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate has a molecular weight of 394.28 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is sourced from PubChem (CID 126024230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).