methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate

C23H19NO3S — CID 166447887

IUPACmethyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1Cc1cccs1
InChIInChI=1S/C23H19NO3S/c1-27-23(26)21-19(16-9-4-2-5-10-16)20(17-11-6-3-7-12-17)22(25)24(21)15-18-13-8-14-28-18/h2-14,21H,15H2,1H3
InChIKeyINEJLLNHXWFJPL-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.24
Rot. Bonds5

About methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate

methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate (PubChem CID 166447887) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate
PubChem CID166447887
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Namemethyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1Cc1cccs1
InChIInChI=1S/C23H19NO3S/c1-27-23(26)21-19(16-9-4-2-5-10-16)20(17-11-6-3-7-12-17)22(25)24(21)15-18-13-8-14-28-18/h2-14,21H,15H2,1H3
InChIKeyINEJLLNHXWFJPL-UHFFFAOYSA-N
XLogP4.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate (CID 166447887) is methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate is COC(=O)C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1Cc1cccs1.
What is the InChIKey of methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate?
The InChIKey is INEJLLNHXWFJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-27-23(26)21-19(16-9-4-2-5-10-16)20(17-11-6-3-7-12-17)22(25)24(21)15-18-13-8-14-28-18/h2-14,21H,15H2,1H3.
What are the key properties of methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate?
methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-3,4-diphenyl-1-(thiophen-2-ylmethyl)-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 166447887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).