ISDA: 9JF6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EBR

IUPAC Name: methyl (~{Z})-4-[1-benzothiophen-2-ylmethyl-[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate

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-/m0/s1

InChI Key: WFRGRTTZGODDDT-NSHDSACASA-N

Physiochemical Descriptor:

Formula: C18 H19 N O5 S2

Molecular weight: 393.477

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl (~{Z})-4-[1-benzothiophen-2-ylmethyl-[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H19NO5S2/c1-24-18(21)7-6-17(20)19(14-8-9-26(22,23)12-14)11-15-10-13-4-2-3-5-16(13)25-15/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m1/s1
InChIKey	InChI	1.06	RLOKDNWQTNKEOK-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)\C=C/C(=O)N(Cc1sc2ccccc2c1)[C@H]3CC[S](=O)(=O)C3
SMILES	CACTVS	3.385	COC(=O)C=CC(=O)N(Cc1sc2ccccc2c1)[CH]3CC[S](=O)(=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)/C=C\C(=O)N(Cc1cc2ccccc2s1)[C@H]3CCS(=O)(=O)C3
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)C=CC(=O)N(Cc1cc2ccccc2s1)C3CCS(=O)(=O)C3