1-phenylsulfanylisoquinoline-3-carboxylic acid

C16H11NO2S — CID 43343444

IUPAC1-phenylsulfanylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(Sc2ccccc2)n1
InChIInChI=1S/C16H11NO2S/c18-16(19)14-10-11-6-4-5-9-13(11)15(17-14)20-12-7-2-1-3-8-12/h1-10H,(H,18,19)
InChIKeyKZWWBTXKMRMMDR-UHFFFAOYSA-N
MW281.34 g/mol
LogP4.08
Rot. Bonds3

About 1-phenylsulfanylisoquinoline-3-carboxylic acid

1-phenylsulfanylisoquinoline-3-carboxylic acid (PubChem CID 43343444) has the molecular formula C16H11NO2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-phenylsulfanylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-phenylsulfanylisoquinoline-3-carboxylic acid
PubChem CID43343444
Molecular FormulaC16H11NO2S
Molecular Weight281.34 g/mol
Exact Mass281.05
IUPAC Name1-phenylsulfanylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(Sc2ccccc2)n1
InChIInChI=1S/C16H11NO2S/c18-16(19)14-10-11-6-4-5-9-13(11)15(17-14)20-12-7-2-1-3-8-12/h1-10H,(H,18,19)
InChIKeyKZWWBTXKMRMMDR-UHFFFAOYSA-N
XLogP4.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylisoquinoline-3-carboxylic acid?
The IUPAC name of 1-phenylsulfanylisoquinoline-3-carboxylic acid (CID 43343444) is 1-phenylsulfanylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-phenylsulfanylisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-phenylsulfanylisoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2c(Sc2ccccc2)n1.
What is the InChIKey of 1-phenylsulfanylisoquinoline-3-carboxylic acid?
The InChIKey is KZWWBTXKMRMMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2S/c18-16(19)14-10-11-6-4-5-9-13(11)15(17-14)20-12-7-2-1-3-8-12/h1-10H,(H,18,19).
What are the key properties of 1-phenylsulfanylisoquinoline-3-carboxylic acid?
1-phenylsulfanylisoquinoline-3-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 43343444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).