4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid

C13H16N2O3S — CID 81455297

IUPAC4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cc(N)ccc2C(=O)O)CCCS1
InChIInChI=1S/C13H16N2O3S/c1-13(5-2-6-19-13)12(18)15-10-7-8(14)3-4-9(10)11(16)17/h3-4,7H,2,5-6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyTWZQSLCOCGSMGK-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.19
Rot. Bonds3

About 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid

4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid (PubChem CID 81455297) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
PubChem CID81455297
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cc(N)ccc2C(=O)O)CCCS1
InChIInChI=1S/C13H16N2O3S/c1-13(5-2-6-19-13)12(18)15-10-7-8(14)3-4-9(10)11(16)17/h3-4,7H,2,5-6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyTWZQSLCOCGSMGK-UHFFFAOYSA-N
XLogP2.19
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid (CID 81455297) is 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid is CC1(C(=O)Nc2cc(N)ccc2C(=O)O)CCCS1.
What is the InChIKey of 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The InChIKey is TWZQSLCOCGSMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-13(5-2-6-19-13)12(18)15-10-7-8(14)3-4-9(10)11(16)17/h3-4,7H,2,5-6,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 81455297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).