21091200 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 16 8 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 10 14 19 30 19 20 14 20 29 20 31 32 8 9 21 22 10 13 11 23 24 12 12 15 16 14 19 17 25 18 26 18 27 28 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 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 5.3936 5.7508 4.1044 3.81 3.81 2.31 7.2058 6.3398 8.0719 6.3398 8.0719 7.2058 5.3936 4.81 8.9819 7.1898 8.9899 8.0878 5.083 3.31 6.8073 7.6044 8.2839 8.6825 9.5152 6.6493 9.528 8.0854 3.5 5.5582 2 2 1.0645 -2.2398 -1.7017 1.9919 0.2598 1.1258 -0.7402 -0.2402 -0.2402 0.7598 0.7598 1.2598 -0.5449 0.2598 1.2666 2.3013 2.3082 2.8291 -1.4954 1.1258 -1.2151 -1.2151 -0.8228 -0.1325 0.9505 2.6051 2.6162 3.4491 -0.2771 -2.8291 1.6628 0.5889 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 11 11 12 13 15 16 17 10 14 10 13 12 15 16 14 17 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 417 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000400000000000000000000000000120000000306000000000000048C1C000001E04100800000C0081D800318982C002088C0220D25800830080650819088811004CC888263AE0959184718866C40368D96798C8F08E80000000001000008000050000280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ureido-4,5-dihydrobenzo[g]benzothiophene-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminocarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ureido-4,5-dihydrobenzo[g]benzothiophene-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12N2O3S/c15-14(19)16-12-10(13(17)18)9-6-5-7-3-1-2-4-8(7)11(9)20-12/h1-4H,5-6H2,(H,17,18)(H3,15,16,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IYTSYDOYDOMXHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.05686342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=C(C3=CC=CC=C31)SC(=C2C(=O)O)NC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=C(C3=CC=CC=C31)SC(=C2C(=O)O)NC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.05686342 20 0 0 0 0 0 0 0 1 -1