ISDA: 9SCK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JM7

IUPAC Name: 2-naphthalen-2-yl-6-(phenylmethyl)thieno[2,3-c]pyridin-6-ium

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C[n+]2ccc3cc(-c4ccc5ccccc5c4)sc3c2)cc1

InChI: InChI=1S/C24H18NS/c1-2-6-18(7-3-1)16-25-13-12-22-15-23(26-24(22)17-25)21-11-10-19-8-4-5-9-20(19)14-21/h1-15,17H,16H2/q+1

InChI Key: QZXVPBKKSAQOAQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H18 N S

Molecular weight: 352.471

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-naphthalen-2-yl-6-(phenylmethyl)thieno[2,3-c]pyridin-6-ium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H18NS/c1-2-6-18(7-3-1)16-25-13-12-22-15-23(26-24(22)17-25)21-11-10-19-8-4-5-9-20(19)14-21/h1-15,17H,16H2/q+1
InChIKey	InChI	1.06	QZXVPBKKSAQOAQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C(c1ccccc1)[n+]2ccc3cc(sc3c2)c4ccc5ccccc5c4
SMILES	CACTVS	3.385	C(c1ccccc1)[n+]2ccc3cc(sc3c2)c4ccc5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C[n+]2ccc3cc(sc3c2)c4ccc5ccccc5c4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C[n+]2ccc3cc(sc3c2)c4ccc5ccccc5c4