4490181 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 17 16 8 8 8 8 7 7 7 7 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 16 16 18 19 19 19 20 20 21 23 23 25 25 26 26 27 18 22 15 17 23 27 24 13 15 32 9 17 39 22 40 22 24 41 12 15 28 29 17 30 31 14 16 18 19 20 33 21 34 35 36 21 37 38 24 25 26 42 27 43 44 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 34 35 36 37 38 39 40 41 42 43 44 2 8.0622 5.4641 4.5981 8.8712 8.9282 3.732 6.3301 6.3301 7.1962 4.5981 5.4641 3.732 2.866 4.5981 4.5981 5.4641 2.866 2 4.5981 3.732 7.1962 8.0622 8.0622 7.2532 7.5622 8.5622 4.386 3.9875 5.6762 6.0747 3.1951 5.135 2.31 1.4631 1.69 5.135 3.732 6.8671 5.7932 6.6592 6.6635 7.1978 8.9266 -6.0194 1.4806 -3.0194 0.4806 5.0684 2.9806 -3.0194 0.4806 1.4806 2.9806 -1.5194 -1.0194 -4.0194 -4.5194 -2.5194 -4.5194 -0.0194 -5.5194 -4.0194 -5.5194 -6.0194 1.9806 4.4806 3.4806 5.0684 6.0194 6.0194 -0.9368 -1.6271 -1.602 -0.9118 -2.7094 -4.2094 -3.4825 -3.7094 -4.5564 -5.8294 -6.6394 0.1706 1.7906 3.2906 4.8768 6.521 6.521 8 8 8 8 8 8 8 8 8 8 8 5 5 13 13 14 16 18 20 23 25 26 23 27 14 16 18 20 21 21 25 26 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 577 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07BB80044000000000000000000000000012000000030000000000000000001C000001E06180000000C0EA1982233C482E204408C02AD52D00282080025270B1EA801C66EC88E2632C5B7BF873928F4D513D8E9879D97020E00000000020300000000000004060000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[[4-(3-chloro-2-methyl-anilino)-4-oxo-butanoyl]amino]carbamothioyl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[[4-(3-chloro-2-methylanilino)-1,4-dioxobutyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioyl]furan-2-carboxamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[[4-[(3-chloranyl-2-methyl-phenyl)amino]-4-oxidanylidene-butanoyl]amino]carbamothioyl]furan-2-carboxamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[[4-(3-chloro-2-methyl-anilino)-4-keto-butanoyl]amino]thiocarbamoyl]-2-furamide InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C17H17ClN4O4S/c1-10-11(18)4-2-5-12(10)19-14(23)7-8-15(24)21-22-17(27)20-16(25)13-6-3-9-26-13/h2-6,9H,7-8H2,1H3,(H,19,23)(H,21,24)(H2,20,22,25,27) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 PFTFNSBNMIFFHY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 408.065904 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C17H17ClN4O4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 408.85928 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C=CC=C1Cl)NC(=O)CCC(=O)NNC(=S)NC(=O)C2=CC=CO2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C=CC=C1Cl)NC(=O)CCC(=O)NNC(=S)NC(=O)C2=CC=CO2 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 145 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 408.065904 27 0 0 0 0 0 0 0 1 30