5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

C18H19NO3S — CID 119184052

IUPAC5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CC2CCCN2C(=O)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C18H19NO3S/c1-12-4-6-13(7-5-12)11-14-3-2-10-19(14)17(20)15-8-9-16(23-15)18(21)22/h4-9,14H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyZYYXPUPNNPFHME-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.60
Rot. Bonds4

About 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 119184052) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID119184052
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CC2CCCN2C(=O)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C18H19NO3S/c1-12-4-6-13(7-5-12)11-14-3-2-10-19(14)17(20)15-8-9-16(23-15)18(21)22/h4-9,14H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyZYYXPUPNNPFHME-UHFFFAOYSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate
CID 134050453
5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 58714770
5-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124698524
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
2-(methylamino)-1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 124509626
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
5-(2,3-dimethylpiperidine-1-carbonyl)thiophene-2-carboxylic acid
CID 62122760
2-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]pentan-1-one
CID 119316545
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 136525446
(3-aminocyclopentyl)-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119771492
1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 96539682

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (CID 119184052) is 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is Cc1ccc(CC2CCCN2C(=O)c2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is ZYYXPUPNNPFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-4-6-13(7-5-12)11-14-3-2-10-19(14)17(20)15-8-9-16(23-15)18(21)22/h4-9,14H,2-3,10-11H2,1H3,(H,21,22).
What are the key properties of 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119184052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).