24818838 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 45 46 16 16 16 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 8 9 10 10 10 11 12 12 13 13 14 14 14 18 18 18 19 21 21 22 22 23 24 25 25 25 26 27 28 29 29 29 30 30 31 31 32 6 7 17 25 16 17 28 32 24 27 23 29 20 27 11 15 16 17 16 20 15 40 15 19 20 19 21 22 33 23 34 26 35 24 26 36 37 38 39 28 30 41 42 43 31 44 32 45 46 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 14 15 20 19 18 33 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 45 46 8.86 7.2764 2.057 3.732 5.4641 8.86 8.86 3.732 2 6.3301 7.2764 5.4641 5.4641 4.5981 5.4641 6.3301 7.86 3.732 3.732 4.5981 4.5981 2.866 4.5981 3.732 9.86 2.866 2.866 2.866 5.4641 3.675 3.366 2.366 3.1951 5.135 2.3291 9.86 10.48 9.86 2.3291 6.001 6.0841 5.4641 4.8441 4.2647 3.7304 2.0016 -3.5194 -4.3242 3.5684 1.4806 0.4806 -4.5194 -2.5194 -4.5194 1.4806 -3.0194 -2.7147 -4.5194 -1.5194 -3.0194 -2.5194 -4.0194 -3.5194 -1.5194 -2.5194 -4.0194 -1.0194 -1.0194 -0.0194 0.4806 -3.5194 -0.0194 1.9806 2.9806 1.4806 3.5684 4.5194 4.5194 -2.8294 -1.3294 -1.3294 -4.1394 -3.5194 -2.8994 0.2906 -1.2094 1.4806 2.1006 1.4806 3.3768 5.021 5.021 8 8 8 8 8 8 8 8 8 8 8 3 3 18 18 21 22 23 24 28 30 31 28 32 21 22 23 26 24 26 30 31 32 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB80060000000000000000000000000012200000030400000000000004001C000001E04180000000C0485D802B30F8240040AAC0223F23C70931981E428105988192688D80D263AA47D1A863B22A4C0112AA98788C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] thiophene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-thiophenecarboxylic acid [4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(<I>E</I>)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(E)-(5-azanylidene-2-methylsulfonyl-7-oxidanylidene-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] thiophene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 thiophene-2-carboxylic acid [4-[(E)-(5-imino-7-keto-2-mesyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H14N4O6S3/c1-28-13-9-10(5-6-12(13)29-17(25)14-4-3-7-30-14)8-11-15(20)23-18(21-16(11)24)31-19(22-23)32(2,26)27/h3-9,20H,1-2H3/b11-8+,20-15? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UTGDASUVEMUUHM-GEVAWUEVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.00754770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H14N4O6S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=C2C(=N)N3C(=NC2=O)SC(=N3)S(=O)(=O)C)OC(=O)C4=CC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C/2\C(=N)N3C(=NC2=O)SC(=N3)S(=O)(=O)C)OC(=O)C4=CC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 201 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.00754770 32 0 0 0 1 1 0 0 1 -1