ISDA: 9WN5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EYA

IUPAC Name: ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-~{N}-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)CC[C@@H](NCc2ccc(-c3ccccc3)s2)C1

InChI: InChI=1S/C15H17NO2S2/c17-20(18)9-8-13(11-20)16-10-14-6-7-15(19-14)12-4-2-1-3-5-12/h1-7,13,16H,8-11H2/t13-/m1/s1

InChI Key: YMGSIUDOIWBFKI-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C17 H18 F N O3 S2

Molecular weight: 367.458

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-~{N}-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H18FNO3S2/c1-12(20)19(15-8-9-24(21,22)11-15)10-16-6-7-17(23-16)13-2-4-14(18)5-3-13/h2-7,15H,8-11H2,1H3/t15-/m1/s1
InChIKey	InChI	1.06	MCNPPBILKGLLIM-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N(Cc1sc(cc1)c2ccc(F)cc2)[C@@H]3CC[S](=O)(=O)C3
SMILES	CACTVS	3.385	CC(=O)N(Cc1sc(cc1)c2ccc(F)cc2)[CH]3CC[S](=O)(=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N(Cc1ccc(s1)c2ccc(cc2)F)[C@@H]3CCS(=O)(=O)C3
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N(Cc1ccc(s1)c2ccc(cc2)F)C3CCS(=O)(=O)C3