3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

C24H24N2O3S — CID 55333435

IUPAC3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CC(C(=O)OCCCc3cccnc3)C2c2cccs2)cc1
InChIInChI=1S/C24H24N2O3S/c1-17-8-10-19(11-9-17)26-22(27)15-20(23(26)21-7-4-14-30-21)24(28)29-13-3-6-18-5-2-12-25-16-18/h2,4-5,7-12,14,16,20,23H,3,6,13,15H2,1H3
InChIKeyMOVDVGAZUDGHLO-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.72
Rot. Bonds7

About 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (PubChem CID 55333435) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
PubChem CID55333435
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CC(C(=O)OCCCc3cccnc3)C2c2cccs2)cc1
InChIInChI=1S/C24H24N2O3S/c1-17-8-10-19(11-9-17)26-22(27)15-20(23(26)21-7-4-14-30-21)24(28)29-13-3-6-18-5-2-12-25-16-18/h2,4-5,7-12,14,16,20,23H,3,6,13,15H2,1H3
InChIKeyMOVDVGAZUDGHLO-UHFFFAOYSA-N
XLogP4.72
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (CID 55333435) is 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is Cc1ccc(N2C(=O)CC(C(=O)OCCCc3cccnc3)C2c2cccs2)cc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The InChIKey is MOVDVGAZUDGHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-17-8-10-19(11-9-17)26-22(27)15-20(23(26)21-7-4-14-30-21)24(28)29-13-3-6-18-5-2-12-25-16-18/h2,4-5,7-12,14,16,20,23H,3,6,13,15H2,1H3.
What are the key properties of 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 55333435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).