Structural Complex
Chemical ID: A1I8C
IUPAC Name: ~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-sulfanyl-benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCNC(=O)c2ccccc2)N1
InChI: InChI=1S/C16H21N3O2S/c20-15(11-6-2-1-3-7-11)17-9-5-4-8-13-14-12(10-22-13)18-16(21)19-14/h1-3,6-7,12-14H,4-5,8-10H2,(H,17,20)(H2,18,19,21)/t12-,13-,14-/m0/s1
InChI Key: UJIFQULTMLKMOO-IHRRRGAJSA-N
Physiochemical Descriptor:
Formula: C16 H21 N3 O2 S2
Molecular weight: 351.487
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 4
Rotatable Bonds: 7
Heavy Atoms: 23
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-sulfanyl-benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C16H21N3O2S2/c20-15(10-4-3-5-11(22)8-10)17-7-2-1-6-13-14-12(9-23-13)18-16(21)19-14/h3-5,8,12-14,22H,1-2,6-7,9H2,(H,17,20)(H2,18,19,21)/t12-,13-,14-/m0/s1
InChIKey InChI 1.06 NCPKXTYOOBVCGB-IHRRRGAJSA-N
SMILES_CANONICAL CACTVS 3.385 Sc1cccc(c1)C(=O)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23
SMILES CACTVS 3.385 Sc1cccc(c1)C(=O)NCCCC[CH]2SC[CH]3NC(=O)N[CH]23
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S)C(=O)NCCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S)C(=O)NCCCCC2C3C(CS2)NC(=O)N3
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