2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid

C17H17NO2S — CID 104825716

IUPAC2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid
SMILESNc1cccc(CSc2ccc3c(c2)CCC3)c1C(=O)O
InChIInChI=1S/C17H17NO2S/c18-15-6-2-5-13(16(15)17(19)20)10-21-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10,18H2,(H,19,20)
InChIKeyMGMJMNIPTPRMCA-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.75
Rot. Bonds4

About 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid

2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid (PubChem CID 104825716) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid
PubChem CID104825716
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid
SMILESNc1cccc(CSc2ccc3c(c2)CCC3)c1C(=O)O
InChIInChI=1S/C17H17NO2S/c18-15-6-2-5-13(16(15)17(19)20)10-21-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10,18H2,(H,19,20)
InChIKeyMGMJMNIPTPRMCA-UHFFFAOYSA-N
XLogP3.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)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

Related Compounds

2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid
CID 115460864
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119844
[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]methanamine
CID 43530721
2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
CID 113457466
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene
CID 107349678
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136712481
5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 63581188
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid
CID 83207426
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-phenylacetamide
CID 26644664
5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline
CID 43153045

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid (CID 104825716) is 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid is Nc1cccc(CSc2ccc3c(c2)CCC3)c1C(=O)O.
What is the InChIKey of 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid?
The InChIKey is MGMJMNIPTPRMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c18-15-6-2-5-13(16(15)17(19)20)10-21-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10,18H2,(H,19,20).
What are the key properties of 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid?
2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid has a molecular weight of 299.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 104825716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).