ISDA: 9WNN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EX9

IUPAC Name: ~{N}-(1-benzothiophen-2-ylmethyl)-~{N}-[(1~{S})-3,3-bis(fluoranyl)cyclopentyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(CNC3CCCC3)cc2c1

InChI: InChI=1S/C14H17NS/c1-4-8-14-11(5-1)9-13(16-14)10-15-12-6-2-3-7-12/h1,4-5,8-9,12,15H,2-3,6-7,10H2

InChI Key: GIVSYIHNZJSLTC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H17 F2 N O S

Molecular weight: 309.374

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(1-benzothiophen-2-ylmethyl)-~{N}-[(1~{S})-3,3-bis(fluoranyl)cyclopentyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H17F2NOS/c1-11(20)19(13-6-7-16(17,18)9-13)10-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-10H2,1H3/t13-/m0/s1
InChIKey	InChI	1.06	PIUILLOBFLWNAD-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N(Cc1sc2ccccc2c1)[C@H]3CCC(F)(F)C3
SMILES	CACTVS	3.385	CC(=O)N(Cc1sc2ccccc2c1)[CH]3CCC(F)(F)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N(Cc1cc2ccccc2s1)[C@H]3CCC(C3)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N(Cc1cc2ccccc2s1)C3CCC(C3)(F)F