54734682 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 16 16 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 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 16 17 18 20 20 20 21 21 22 25 25 26 26 27 27 28 13 15 15 20 21 24 16 36 17 19 23 12 17 29 23 24 33 22 24 19 39 40 13 14 16 15 19 18 18 30 23 31 32 22 25 26 27 34 28 35 28 37 38 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 2 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 33 34 35 36 37 38 39 40 5.5443 7.1279 10.7115 3.732 2 5.1871 9.1279 3.732 9.1279 10.7115 6.8335 4.5981 4.5981 5.5443 6.1279 3.732 2.866 2.866 5.855 7.6279 11.6577 11.6577 8.6279 10.1279 12.5238 12.5238 13.3898 13.3898 3.732 2.3291 7.0453 7.7356 8.8179 12.5238 12.5238 3.1951 13.9267 13.9267 7.0261 7.2475 -0.7141 0.0906 -0.8367 -1.9094 1.0906 2.5902 0.0906 1.0906 -1.6414 -2.4462 2.0521 0.5906 -0.4094 0.8954 0.0906 -0.9094 0.5906 -0.4094 1.8459 -0.7754 -1.1414 -2.1414 -0.7754 -1.6414 -0.6414 -2.6414 -1.1414 -2.1414 1.7106 -0.7194 -0.9874 -1.386 -2.1784 -0.0214 -3.2614 -2.2194 -0.8314 -2.4514 2.6414 1.5906 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 8 8 10 10 12 12 13 14 16 17 21 21 22 25 26 27 13 15 21 24 12 17 22 24 13 14 16 15 18 18 22 25 26 27 28 28 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 706 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB80060000000000000000000000000016240000030400000000000005801FC00001E04100800000C0C85DE00B1D1B2C81208AC032572740083F1A9652A3949983D306CD88826BAE0DD9184718C6ED503E8D9679814000C00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]thio]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl]thio]-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H12N4O4S3/c18-15(25)12-13-14(8(22)5-10(23)20-13)28-16(12)26-6-11(24)21-17-19-7-3-1-2-4-9(7)27-17/h1-5H,6H2,(H2,18,25)(H,19,21,24)(H2,20,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BWFLPWBEQJBHLO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.00206840 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H12N4O4S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 216 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.00206840 28 0 0 0 0 0 0 0 1 -1