2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid

C18H19NO2S — CID 141221678

IUPAC2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid
SMILESCSc1ccccc1CNC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C18H19NO2S/c1-22-16-9-5-4-8-15(16)12-19-18(17(20)21)10-13-6-2-3-7-14(13)11-18/h2-9,19H,10-12H2,1H3,(H,20,21)
InChIKeyQAMQLBRUPKLFFD-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.12
Rot. Bonds5

About 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid

2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 141221678) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID141221678
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid
SMILESCSc1ccccc1CNC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C18H19NO2S/c1-22-16-9-5-4-8-15(16)12-19-18(17(20)21)10-13-6-2-3-7-14(13)11-18/h2-9,19H,10-12H2,1H3,(H,20,21)
InChIKeyQAMQLBRUPKLFFD-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid (CID 141221678) is 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid is CSc1ccccc1CNC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is QAMQLBRUPKLFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-22-16-9-5-4-8-15(16)12-19-18(17(20)21)10-13-6-2-3-7-14(13)11-18/h2-9,19H,10-12H2,1H3,(H,20,21).
What are the key properties of 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid?
2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 141221678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).