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

C19H17NO3S — CID 5349532

IUPACmethyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C19H17NO3S/c1-13-17(19(22)23-2)16(11-15-9-6-10-24-15)18(21)20(13)12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3/b16-11-
InChIKeyXZGVGEKLOZMFBL-WJDWOHSUSA-N
MW339.42 g/mol
LogP3.62
Rot. Bonds4

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

methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (PubChem CID 5349532) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
PubChem CID5349532
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Namemethyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C19H17NO3S/c1-13-17(19(22)23-2)16(11-15-9-6-10-24-15)18(21)20(13)12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3/b16-11-
InChIKeyXZGVGEKLOZMFBL-WJDWOHSUSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (CID 5349532) is methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1cccs1.
What is the InChIKey of methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The InChIKey is XZGVGEKLOZMFBL-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-13-17(19(22)23-2)16(11-15-9-6-10-24-15)18(21)20(13)12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3/b16-11-.
What are the key properties of methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-benzyl-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is sourced from PubChem (CID 5349532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).