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

C18H15NO3S — CID 21159278

IUPACmethyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cccs2)C1=O
InChIInChI=1S/C18H15NO3S/c1-12-16(18(21)22-2)17(20)15(11-14-9-6-10-23-14)19(12)13-7-4-3-5-8-13/h3-11H,1-2H3/b15-11-
InChIKeyVYPNAHOGVMWTHO-PTNGSMBKSA-N
MW325.39 g/mol
LogP3.63
Rot. Bonds3

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

methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (PubChem CID 21159278) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
PubChem CID21159278
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Namemethyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cccs2)C1=O
InChIInChI=1S/C18H15NO3S/c1-12-16(18(21)22-2)17(20)15(11-14-9-6-10-23-14)19(12)13-7-4-3-5-8-13/h3-11H,1-2H3/b15-11-
InChIKeyVYPNAHOGVMWTHO-PTNGSMBKSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.63
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 5-[(4-methoxyphenyl)methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 877194
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 3727266
methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
CID 1360516
methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate
CID 2898202
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 126024230
methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 126010307
methyl (5E)-2-methyl-1-(4-methylphenyl)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94846959
methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 3381046
methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate
CID 166904876
methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 126191158
methyl (5Z)-1-(3,4-dichlorophenyl)-2-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94833324
methyl (4Z)-2-methyl-5-oxo-1-prop-2-enyl-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 2184980

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (CID 21159278) is methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cccs2)C1=O.
What is the InChIKey of methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The InChIKey is VYPNAHOGVMWTHO-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-12-16(18(21)22-2)17(20)15(11-14-9-6-10-23-14)19(12)13-7-4-3-5-8-13/h3-11H,1-2H3/b15-11-.
What are the key properties of methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is sourced from PubChem (CID 21159278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).