Structural Complex
Chemical ID: A1JLF
IUPAC Name: 13-ethoxy-5-thiophen-2-yl-2,4$l^{3}-dioxa-6,7$l^{4}-diaza-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaene 3,3-dioxide
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N/N=C/c1ccccc1)c1cccs1
InChI: InChI=1S/C12H10N2OS/c15-12(11-7-4-8-16-11)14-13-9-10-5-2-1-3-6-10/h1-9H,(H,14,15)/b13-9+
InChI Key: DYCJGWGGGQGNCL-UKTHLTGXSA-N
Physiochemical Descriptor:
Formula: C14 H13 N2 O5 S V
Molecular weight: 372.270
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 23
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 13-ethoxy-5-thiophen-2-yl-2,4$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
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