4827463 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 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 7 7 6 6 6 6 6 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 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 26 26 26 14 18 13 15 25 26 25 8 15 33 13 15 17 9 10 13 11 27 28 14 16 12 29 30 14 31 32 18 34 19 35 36 37 20 21 22 38 23 39 24 40 24 41 25 42 43 44 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 8 6 9 10 13 3 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 34 35 36 37 38 39 40 41 42 43 44 2.5836 6.1559 3.3081 4.4445 2.8622 3.5868 4.8958 4.3958 5.2619 3.5298 5.2619 4.3958 5.2049 3.5298 3.8958 2.5836 5.4836 2 5.0769 4.0824 5.6647 3.6756 5.258 4.2634 3.8567 4.0377 5.4739 5.8725 5.8725 5.4739 4.7944 3.9973 2.9972 2.391 5.9976 5.9143 1.38 3.718 6.2813 3.059 5.6224 3.4713 3.7856 4.6041 4.667 2.5835 0.5144 -3.9488 -3.2443 2.2745 1.3235 2.8623 3.3623 3.3623 4.3623 4.8623 2.2745 4.3623 1.3235 3.0576 0.5144 3.8623 -0.3991 -0.5036 -1.2081 -1.4172 -2.1217 -2.2262 -3.1397 -4.8623 2.7797 3.47 4.2546 4.9449 5.3372 5.3372 2.4661 2.4682 0.1677 0.9604 3.8623 -0.002 -1.1433 -1.482 -2.6233 -4.6101 -5.4287 -5.1145 8 8 3 8 8 8 8 8 8 8 8 8 1 1 8 10 10 16 19 19 20 21 22 23 14 18 9 14 16 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 604 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07B380040000000000000000000000000016240000030600000000000004801C000001E04100000000C88C5D806B30983C004088C0221D21800830080240810488819880CC8886632A0B5399431086CD723A8A98798C8B08EC00000000000000080000100402C0000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 4-[(2',5'-dioxospiro[6,7-dihydro-5H-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]benzoate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 4-[(2',5'-dioxo-1'-spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]yl)methyl]benzoic acid methyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 4-[(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]benzoate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 4-[[2',5'-bis(oxidanylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 4-[(2',5'-diketospiro[6,7-dihydro-5H-benzothiophene-4,4'-imidazolidine]-1'-yl)methyl]benzoic acid methyl ester InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C19H18N2O4S/c1-25-16(22)13-6-4-12(5-7-13)11-21-17(23)19(20-18(21)24)9-2-3-15-14(19)8-10-26-15/h4-8,10H,2-3,9,11H2,1H3,(H,20,24) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 YOSJTKAXOFIEMB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 370.098728 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C19H18N2O4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 370.42222 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 COC(=O)C1=CC=C(C=C1)CN2C(=O)C3(CCCC4=C3C=CS4)NC2=O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 COC(=O)C1=CC=C(C=C1)CN2C(=O)C3(CCCC4=C3C=CS4)NC2=O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 104 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 370.098728 26 1 0 1 0 0 0 0 1 2