4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

C14H17FN2O3S — CID 82905963

IUPAC4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CN2CCSCC2C(=O)O)cc1F
InChIInChI=1S/C14H17FN2O3S/c1-9-2-3-10(6-11(9)15)16-13(18)7-17-4-5-21-8-12(17)14(19)20/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyVBBSCGZKZYUKPB-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.57
Rot. Bonds4

About 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905963) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82905963
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CN2CCSCC2C(=O)O)cc1F
InChIInChI=1S/C14H17FN2O3S/c1-9-2-3-10(6-11(9)15)16-13(18)7-17-4-5-21-8-12(17)14(19)20/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyVBBSCGZKZYUKPB-UHFFFAOYSA-N
XLogP1.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708
4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82909111
4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905746
4-[(5-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 105372473
4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897546
2-(2,5-dimethylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 64980832
N-(3-fluoro-4-methylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9210623
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide;hydrochloride
CID 119933635
4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 114346538
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9435782

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82905963) is 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is Cc1ccc(NC(=O)CN2CCSCC2C(=O)O)cc1F.
What is the InChIKey of 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is VBBSCGZKZYUKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-9-2-3-10(6-11(9)15)16-13(18)7-17-4-5-21-8-12(17)14(19)20/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).