4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

C23H20N2O5S — CID 70864326

IUPAC4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cccs2)C(C(=O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5S/c1-23(22(27)28)19(14-9-11-16(12-10-14)25(29)30)18(20(24-23)17-8-5-13-31-17)21(26)15-6-3-2-4-7-15/h2-13,18-20,24H,1H3,(H,27,28)
InChIKeyLGMFQTBILUKSCH-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.43
Rot. Bonds6

About 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 70864326) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID70864326
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cccs2)C(C(=O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5S/c1-23(22(27)28)19(14-9-11-16(12-10-14)25(29)30)18(20(24-23)17-8-5-13-31-17)21(26)15-6-3-2-4-7-15/h2-13,18-20,24H,1H3,(H,27,28)
InChIKeyLGMFQTBILUKSCH-UHFFFAOYSA-N
XLogP4.43
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 70864326) is 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)NC(c2cccs2)C(C(=O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is LGMFQTBILUKSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-23(22(27)28)19(14-9-11-16(12-10-14)25(29)30)18(20(24-23)17-8-5-13-31-17)21(26)15-6-3-2-4-7-15/h2-13,18-20,24H,1H3,(H,27,28).
What are the key properties of 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 436.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70864326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).