N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C23H23N3O3S — CID 47023701

IUPACN-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCOc1ncccc1CNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1c1cccs1
InChIInChI=1S/C23H23N3O3S/c1-15-7-9-17(10-8-15)26-20(27)13-18(21(26)19-6-4-12-30-19)22(28)25-14-16-5-3-11-24-23(16)29-2/h3-12,18,21H,13-14H2,1-2H3,(H,25,28)
InChIKeyUCSMYBMWUHGMBU-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.87
Rot. Bonds6

About N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 47023701) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID47023701
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCOc1ncccc1CNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1c1cccs1
InChIInChI=1S/C23H23N3O3S/c1-15-7-9-17(10-8-15)26-20(27)13-18(21(26)19-6-4-12-30-19)22(28)25-14-16-5-3-11-24-23(16)29-2/h3-12,18,21H,13-14H2,1-2H3,(H,25,28)
InChIKeyUCSMYBMWUHGMBU-UHFFFAOYSA-N
XLogP3.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 47023701) is N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is COc1ncccc1CNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1c1cccs1.
What is the InChIKey of N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is UCSMYBMWUHGMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-7-9-17(10-8-15)26-20(27)13-18(21(26)19-6-4-12-30-19)22(28)25-14-16-5-3-11-24-23(16)29-2/h3-12,18,21H,13-14H2,1-2H3,(H,25,28).
What are the key properties of N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 47023701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).