ISDA: 9S2A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JLF

IUPAC Name: 13-ethoxy-5-thiophen-2-yl-2,4$l^{3}-dioxa-6,7$l^{4}-diaza-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaene 3,3-dioxide

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [O]=[V]12(=[O])<-[O]=C(N[N+]1=Cc1ccccc1[O]2)c1cccs1

InChI: InChI=1S/C12H10N2O2S.2O.V/c15-10-5-2-1-4-9(10)8-13-14-12(16)11-6-3-7-17-11;;;/h1-8,15H,(H,14,16);;;/q;;;+2/p-1

InChI Key: NTBQEQQNVGGKKJ-UHFFFAOYSA-M

Physiochemical Descriptor:

Formula: C14 H13 N2 O5 S V

Molecular weight: 372.270

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	13-ethoxy-5-thiophen-2-yl-2,4$l^{3}-dioxa-6-aza-7-azonia-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaene 3,3-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H14N2O3S.2O.V/c1-2-19-11-6-3-5-10(13(11)17)9-15-16-14(18)12-7-4-8-20-12;;;/h3-9,17H,2H2,1H3,(H,16,18);;;/q;;;+2/p-1/b15-9+;;;
InChIKey	InChI	1.06	HNCMOTSVLHLTFZ-SFRYUHGMSA-M
SMILES_CANONICAL	CACTVS	3.385	CCOc1cccc2C=[N+](NC(=O)c3sccc3)[V](=O)(=O)Oc12
SMILES	CACTVS	3.385	CCOc1cccc2C=[N+](NC(=O)c3sccc3)[V](=O)(=O)Oc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cccc2c1O[V]3(=O)(=O)[N+](=C2)NC(=O3)c4cccs4
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cccc2c1O[V]3(=O)(=O)[N+](=C2)NC(=O3)c4cccs4

Feedback Form