1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C14H16ClNO3S — CID 63720312

IUPAC1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCSc1ccc(Cl)c(C(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C14H16ClNO3S/c1-8-6-16(7-11(8)14(18)19)13(17)10-5-9(20-2)3-4-12(10)15/h3-5,8,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyWSLBHTUWJJFXRM-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.85
Rot. Bonds3

About 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid

1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720312) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720312
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCSc1ccc(Cl)c(C(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C14H16ClNO3S/c1-8-6-16(7-11(8)14(18)19)13(17)10-5-9(20-2)3-4-12(10)15/h3-5,8,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyWSLBHTUWJJFXRM-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-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

4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63720294
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952825
(2-chloro-5-methylsulfanylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 47004692
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
CID 79994151
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
1-(3,6-dichloropyridazine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720662
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120748171

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 63720312) is 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid is CSc1ccc(Cl)c(C(=O)N2CC(C)C(C(=O)O)C2)c1.
What is the InChIKey of 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WSLBHTUWJJFXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-8-6-16(7-11(8)14(18)19)13(17)10-5-9(20-2)3-4-12(10)15/h3-5,8,11H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 313.81 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).