3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid

C13H14FNO3S — CID 62514960

IUPAC3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid
SMILESCc1ccc(F)c(C(=O)NC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C13H14FNO3S/c1-8-2-3-10(14)9(6-8)11(16)15-13(12(17)18)4-5-19-7-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPOMJNEMJWBGWOV-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.82
Rot. Bonds3

About 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid

3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid (PubChem CID 62514960) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid
PubChem CID62514960
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid
SMILESCc1ccc(F)c(C(=O)NC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C13H14FNO3S/c1-8-2-3-10(14)9(6-8)11(16)15-13(12(17)18)4-5-19-7-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPOMJNEMJWBGWOV-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 82815142
2-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-5-methylbenzamide
CID 62519508
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid
CID 114036622
3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid
CID 120688537
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
CID 125136913
(3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid
CID 125148475
3-(4-methylanilino)thiolane-3-carboxylic acid
CID 60992287
N-[1-(chloromethyl)cyclopentyl]-2-fluoro-5-methylbenzamide
CID 113272385
N-(1-cyanocycloheptyl)-2-fluoro-5-methylbenzamide
CID 62514137
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid (CID 62514960) is 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid is Cc1ccc(F)c(C(=O)NC2(C(=O)O)CCSC2)c1.
What is the InChIKey of 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid?
The InChIKey is POMJNEMJWBGWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-8-2-3-10(14)9(6-8)11(16)15-13(12(17)18)4-5-19-7-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid?
3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid has a molecular weight of 283.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 62514960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).