2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid

C17H13NO2S — CID 57295078

IUPAC2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1nccc2ccccc12
InChIInChI=1S/C17H13NO2S/c19-17(20)14-7-3-4-8-16(14)21-11-15-13-6-2-1-5-12(13)9-10-18-15/h1-10H,11H2,(H,19,20)
InChIKeyWDSUDVLKNFXAMY-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.23
Rot. Bonds4

About 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid

2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid (PubChem CID 57295078) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid
PubChem CID57295078
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1nccc2ccccc12
InChIInChI=1S/C17H13NO2S/c19-17(20)14-7-3-4-8-16(14)21-11-15-13-6-2-1-5-12(13)9-10-18-15/h1-10H,11H2,(H,19,20)
InChIKeyWDSUDVLKNFXAMY-UHFFFAOYSA-N
XLogP4.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid (CID 57295078) is 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccccc1SCc1nccc2ccccc12.
What is the InChIKey of 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid?
The InChIKey is WDSUDVLKNFXAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c19-17(20)14-7-3-4-8-16(14)21-11-15-13-6-2-1-5-12(13)9-10-18-15/h1-10H,11H2,(H,19,20).
What are the key properties of 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid?
2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid has a molecular weight of 295.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-1-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 57295078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).