2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid

C14H16ClNO3S — CID 61371464

IUPAC2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCSc1ccc(Cl)c(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C14H16ClNO3S/c1-20-10-4-5-12(15)11(8-10)14(19)16-6-2-3-9(16)7-13(17)18/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyZPWMOQMTYBIRBW-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.14
Rot. Bonds4

About 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371464) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61371464
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCSc1ccc(Cl)c(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C14H16ClNO3S/c1-20-10-4-5-12(15)11(8-10)14(19)16-6-2-3-9(16)7-13(17)18/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyZPWMOQMTYBIRBW-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 63393444
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095
2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371047
2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
CID 93437286
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
(2S)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061701
(2R)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061700
(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766798
2-[1-(2,5-dichlorothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 114020976
2-[4-(2-chloro-5-methylsulfanylbenzoyl)morpholin-2-yl]acetic acid
CID 66420368
2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 129366358

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid (CID 61371464) is 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid is CSc1ccc(Cl)c(C(=O)N2CCCC2CC(=O)O)c1.
What is the InChIKey of 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is ZPWMOQMTYBIRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-20-10-4-5-12(15)11(8-10)14(19)16-6-2-3-9(16)7-13(17)18/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 313.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).