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

C19H16BrNO3S — CID 126007138

IUPACmethyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1sccc1C
InChIInChI=1S/C19H16BrNO3S/c1-11-8-9-25-16(11)10-15-17(19(23)24-3)12(2)21(18(15)22)14-6-4-13(20)5-7-14/h4-10H,1-3H3/b15-10-
InChIKeyYOIUFVIEENOSNH-GDNBJRDFSA-N
MW418.31 g/mol
LogP4.70
Rot. Bonds3

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

methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 126007138) has the molecular formula C19H16BrNO3S and a molecular weight of 418.31 g/mol. Its IUPAC name is methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID126007138
Molecular FormulaC19H16BrNO3S
Molecular Weight418.31 g/mol
Exact Mass417.00
IUPAC Namemethyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1sccc1C
InChIInChI=1S/C19H16BrNO3S/c1-11-8-9-25-16(11)10-15-17(19(23)24-3)12(2)21(18(15)22)14-6-4-13(20)5-7-14/h4-10H,1-3H3/b15-10-
InChIKeyYOIUFVIEENOSNH-GDNBJRDFSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.70
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)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687
methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate
CID 2898202
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3997089
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 126024230
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024282
ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21369859
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate (CID 126007138) is methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1sccc1C.
What is the InChIKey of methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is YOIUFVIEENOSNH-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16BrNO3S/c1-11-8-9-25-16(11)10-15-17(19(23)24-3)12(2)21(18(15)22)14-6-4-13(20)5-7-14/h4-10H,1-3H3/b15-10-.
What are the key properties of methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 418.31 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126007138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).