ISDA: 28ZM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1F

IUPAC Name: 2-naphthalen-2-ylsulfanylpyridine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Sc2ccc3ccccc3c2)nc1

InChI: InChI=1S/C15H11NS/c1-2-6-13-11-14(9-8-12(13)5-1)17-15-7-3-4-10-16-15/h1-11H

InChI Key: WLGRALJKMQBPRM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H11 N O2 S

Molecular weight: 281.329

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-naphthalen-2-ylsulfanylpyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H11NO2S/c18-16(19)14-6-3-9-17-15(14)20-13-8-7-11-4-1-2-5-12(11)10-13/h1-10H,(H,18,19)
InChIKey	InChI	1.06	ROOJXEOQPIAHIM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccnc1Sc2ccc3ccccc3c2
SMILES	CACTVS	3.385	OC(=O)c1cccnc1Sc2ccc3ccccc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2cc(ccc2c1)Sc3c(cccn3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2cc(ccc2c1)Sc3c(cccn3)C(=O)O