3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid

C16H20N2O4S — CID 49247310

IUPAC3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid
SMILESCN(C)C(=O)c1cccc(NC(=O)CC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C16H20N2O4S/c1-18(2)14(20)11-4-3-5-12(8-11)17-13(19)9-16(15(21)22)6-7-23-10-16/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyOYDNMRTZIVNWRU-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.92
Rot. Bonds5

About 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid

3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid (PubChem CID 49247310) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid
PubChem CID49247310
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid
SMILESCN(C)C(=O)c1cccc(NC(=O)CC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C16H20N2O4S/c1-18(2)14(20)11-4-3-5-12(8-11)17-13(19)9-16(15(21)22)6-7-23-10-16/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyOYDNMRTZIVNWRU-UHFFFAOYSA-N
XLogP1.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267
3-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-N,N-dimethylbenzamide
CID 81171958
1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549335
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-N,N-dimethylbenzamide
CID 115452538
3-(3-aminobutanoylamino)-N,N-dimethylbenzamide;hydrochloride
CID 119701572
N,N-dimethyl-3-[[2-(propylamino)acetyl]amino]benzamide
CID 54819069
3-[[2-(2,6-dimethylanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 32908676
3-[[2-(4-chlorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 17231829
1-[2-oxo-2-[3-(thiomorpholine-4-carbonyl)anilino]ethyl]cyclopentane-1-carboxylic acid
CID 56800512
N,N-dimethyl-3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]benzamide
CID 54840880
3-[[2-(4-acetylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 32627222
3-[[2-(3,5-difluoroanilino)-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 37275657

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid?
The IUPAC name of 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid (CID 49247310) is 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid is CN(C)C(=O)c1cccc(NC(=O)CC2(C(=O)O)CCSC2)c1.
What is the InChIKey of 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid?
The InChIKey is OYDNMRTZIVNWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-18(2)14(20)11-4-3-5-12(8-11)17-13(19)9-16(15(21)22)6-7-23-10-16/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,19)(H,21,22).
What are the key properties of 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid?
3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]thiolane-3-carboxylic acid is sourced from PubChem (CID 49247310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).