2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid

C18H13NO3S — CID 4262514

IUPAC2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C18H13NO3S/c20-16(11-23-17-15(18(21)22)6-3-9-19-17)14-8-7-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H,21,22)
InChIKeyIVLZFCSESPBVRZ-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.91
Rot. Bonds5

About 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid

2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 4262514) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid
PubChem CID4262514
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C18H13NO3S/c20-16(11-23-17-15(18(21)22)6-3-9-19-17)14-8-7-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H,21,22)
InChIKeyIVLZFCSESPBVRZ-UHFFFAOYSA-N
XLogP3.91
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid (CID 4262514) is 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is IVLZFCSESPBVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c20-16(11-23-17-15(18(21)22)6-3-9-19-17)14-8-7-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H,21,22).
What are the key properties of 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid?
2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 4262514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).