3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid

C13H13F2NO3S — CID 82815142

IUPAC3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid
SMILESCc1ccc(F)c(C(=O)NC2(C(=O)O)CCSC2)c1F
InChIInChI=1S/C13H13F2NO3S/c1-7-2-3-8(14)9(10(7)15)11(17)16-13(12(18)19)4-5-20-6-13/h2-3H,4-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyLKKNPSWBHRSOMP-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.96
Rot. Bonds3

About 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid

3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid (PubChem CID 82815142) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid
PubChem CID82815142
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC Name3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid
SMILESCc1ccc(F)c(C(=O)NC2(C(=O)O)CCSC2)c1F
InChIInChI=1S/C13H13F2NO3S/c1-7-2-3-8(14)9(10(7)15)11(17)16-13(12(18)19)4-5-20-6-13/h2-3H,4-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyLKKNPSWBHRSOMP-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 62514960
(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
CID 125136913
3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid
CID 114036622
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
CID 106297385
(3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
CID 124596091
3-(4-methylanilino)thiolane-3-carboxylic acid
CID 60992287
3-(pyridazine-4-carbonylamino)thiolane-3-carboxylic acid
CID 112555181
1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 79773753
4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid
CID 120531229
N-(1-cyanocycloheptyl)-2,6-difluoro-3-methylbenzamide
CID 82797779
3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid
CID 120531535
1-[(2,6-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43162964

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid (CID 82815142) is 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid is Cc1ccc(F)c(C(=O)NC2(C(=O)O)CCSC2)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid?
The InChIKey is LKKNPSWBHRSOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c1-7-2-3-8(14)9(10(7)15)11(17)16-13(12(18)19)4-5-20-6-13/h2-3H,4-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid?
3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 82815142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).