2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid

C13H16N2O3S — CID 82908223

IUPAC2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid
SMILESCN(C(=O)C1CSCCN1)c1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-15(12(16)10-8-19-7-6-14-10)11-5-3-2-4-9(11)13(17)18/h2-5,10,14H,6-8H2,1H3,(H,17,18)
InChIKeyMJMZHDDGXUIBPS-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.05
Rot. Bonds3

About 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid

2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid (PubChem CID 82908223) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid
PubChem CID82908223
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid
SMILESCN(C(=O)C1CSCCN1)c1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-15(12(16)10-8-19-7-6-14-10)11-5-3-2-4-9(11)13(17)18/h2-5,10,14H,6-8H2,1H3,(H,17,18)
InChIKeyMJMZHDDGXUIBPS-UHFFFAOYSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid (CID 82908223) is 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid is CN(C(=O)C1CSCCN1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid?
The InChIKey is MJMZHDDGXUIBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-15(12(16)10-8-19-7-6-14-10)11-5-3-2-4-9(11)13(17)18/h2-5,10,14H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid?
2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid has a molecular weight of 280.35 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiomorpholine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 82908223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).