ISDA: 9V6I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ERB

IUPAC Name: ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-[(3-phenylphenyl)methyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)CC[C@@H](NCc2cccc(-c3ccccc3)c2)C1

InChI: InChI=1S/C17H19NO2S/c19-21(20)10-9-17(13-21)18-12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-8,11,17-18H,9-10,12-13H2/t17-/m1/s1

InChI Key: FEQAKKNIKZBLGY-QGZVFWFLSA-N

Physiochemical Descriptor:

Formula: C19 H20 Cl N O3 S

Molecular weight: 377.885

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 25

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H20ClNO3S/c20-12-19(22)21(18-9-10-25(23,24)14-18)13-15-5-4-8-17(11-15)16-6-2-1-3-7-16/h1-8,11,18H,9-10,12-14H2/t18-/m1/s1
InChIKey	InChI	1.06	ILDPOZRYIMKOAE-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N(Cc1cccc(c1)c2ccccc2)[C@@H]3CC[S](=O)(=O)C3
SMILES	CACTVS	3.385	ClCC(=O)N(Cc1cccc(c1)c2ccccc2)[CH]3CC[S](=O)(=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2)CN([C@@H]3CCS(=O)(=O)C3)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2)CN(C3CCS(=O)(=O)C3)C(=O)CCl