3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid

C11H13NO4S — CID 18007747

IUPAC3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCON(C)C(=O)CSc1cccc(C(=O)O)c1
InChIInChI=1S/C11H13NO4S/c1-12(16-2)10(13)7-17-9-5-3-4-8(6-9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyVOZSSGYSWIDGNN-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.50
Rot. Bonds5

About 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid

3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 18007747) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID18007747
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCON(C)C(=O)CSc1cccc(C(=O)O)c1
InChIInChI=1S/C11H13NO4S/c1-12(16-2)10(13)7-17-9-5-3-4-8(6-9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyVOZSSGYSWIDGNN-UHFFFAOYSA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[methoxy(methyl)amino]-2-oxoethyl]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

3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methoxy-N-methylacetamide
CID 60656256
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
N,N-dimethyl-3-phenacylsulfanylbenzamide
CID 84558154
N-methoxy-N-methyl-3-(trifluoromethylsulfanyl)benzamide
CID 58962540
3-(2-amino-2-oxoethyl)sulfanylbenzamide;ethane
CID 142545208
4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
CID 104698113
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
3-pent-3-ynylsulfanylbenzoic acid
CID 104804223
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid (CID 18007747) is 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid is CON(C)C(=O)CSc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is VOZSSGYSWIDGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-12(16-2)10(13)7-17-9-5-3-4-8(6-9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 18007747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).