54729356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 15 16 17 18 19 12 16 17 33 18 7 12 14 18 31 7 8 9 10 13 20 21 22 23 24 25 26 27 28 12 14 15 15 29 16 30 17 19 19 32 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6.482 8.6045 9.3538 4.6576 7.667 2.9773 3.9547 2 2.7657 3.189 5.982 5.673 4.2766 6.982 5.2971 7.291 8.3065 8.6875 9.0094 2.1312 1.394 1.8688 2.1597 2.6344 3.3716 3.795 3.3203 2.5831 3.8635 5.4955 7.4686 9.6154 9.2094 1.088 1.687 -1.7726 0.7325 -1.2356 0.1755 -0.0362 0.3872 -0.8019 1.1528 -0.4508 0.5002 -1.0268 -0.4508 -1.2356 0.5002 0.7325 -1.0268 -0.0362 0.9931 0.5184 -0.2188 -0.6706 -1.4078 -0.9331 1.0216 1.7588 1.2841 -1.4892 -1.823 -1.823 0.095 1.823 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 11 11 11 13 14 16 17 18 12 16 7 12 14 18 13 12 14 15 15 16 17 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330004000000000000000000000000001200000002C400000000000005801F800001E04100800000E0C81DE0032C1D2C81208AC032572540083D0A0612A38089834306CD80826E2E0D0D184740C66D401E8D90790D0E20F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-tert-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-tert-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-<I>tert</I>-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-tert-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-tert-butyl-6-oxidanyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-tert-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N2O2S/c1-14(2,3)9-5-4-7-11-12(19-13(7)15-9)8(17)6-10(18)16-11/h4-6H,1-3H3,(H2,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMBNDMGINGZHAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.07759887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C1=NC2=C(C=C1)C3=C(S2)C(=CC(=O)N3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C1=NC2=C(C=C1)C3=C(S2)C(=CC(=O)N3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.07759887 19 0 0 0 0 0 0 0 1 -1