2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid

C18H19NO3S — CID 4907237

IUPAC2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
SMILESCc1cc(C)c(NC(=O)CSc2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C18H19NO3S/c1-11-8-12(2)17(13(3)9-11)19-16(20)10-23-15-7-5-4-6-14(15)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLXOKGYDBYATRAC-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.04
Rot. Bonds5

About 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid

2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid (PubChem CID 4907237) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
PubChem CID4907237
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
SMILESCc1cc(C)c(NC(=O)CSc2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C18H19NO3S/c1-11-8-12(2)17(13(3)9-11)19-16(20)10-23-15-7-5-4-6-14(15)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLXOKGYDBYATRAC-UHFFFAOYSA-N
XLogP4.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate
CID 7335676
2-(1-propylindol-3-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4185632
N-(4-iodo-2,6-dimethylphenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 126189699
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 17497756
2-[(2,4,6-trimethylphenyl)carbamoyl]benzoic acid
CID 2249172
5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 5303183
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753
(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid
CID 40808566
2-(4-chlorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 735121
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4319508
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066501
5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid
CID 63172490

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid (CID 4907237) is 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid is Cc1cc(C)c(NC(=O)CSc2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid?
The InChIKey is LXOKGYDBYATRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-11-8-12(2)17(13(3)9-11)19-16(20)10-23-15-7-5-4-6-14(15)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid?
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid has a molecular weight of 329.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 4907237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).