ISDA: 9V6G

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ERC

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)CC[C@@H](NCc2cc3ccccc3s2)C1

InChI: InChI=1S/C13H15NO2S2/c15-18(16)6-5-11(9-18)14-8-12-7-10-3-1-2-4-13(10)17-12/h1-4,7,11,14H,5-6,8-9H2/t11-/m1/s1

InChI Key: WFRGRTTZGODDDT-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C15 H16 Cl N O3 S2

Molecular weight: 357.875

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16ClNO3S2/c16-8-15(18)17(12-5-6-22(19,20)10-12)9-13-7-11-3-1-2-4-14(11)21-13/h1-4,7,12H,5-6,8-10H2/t12-/m1/s1
InChIKey	InChI	1.06	SOMQMQPJGLOCGK-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N(Cc1sc2ccccc2c1)[C@@H]3CC[S](=O)(=O)C3
SMILES	CACTVS	3.385	ClCC(=O)N(Cc1sc2ccccc2c1)[CH]3CC[S](=O)(=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(s2)CN([C@@H]3CCS(=O)(=O)C3)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(s2)CN(C3CCS(=O)(=O)C3)C(=O)CCl