54691661 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 47 48 49 16 16 16 8 8 8 7 7 7 6 6 6 6 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 14 15 15 16 17 17 19 19 19 20 20 20 21 21 23 23 24 24 25 25 26 27 27 28 28 30 30 31 31 32 11 13 13 19 16 20 14 46 18 22 10 18 33 15 22 39 29 11 12 14 13 29 17 16 23 24 18 34 22 35 36 21 37 38 27 28 25 40 26 41 26 42 43 30 44 31 45 32 47 32 48 49 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 47 48 49 5.5443 7.1279 10.1279 3.732 2 9.1279 3.732 9.1279 6.1656 4.5981 4.5981 5.5443 6.1279 3.732 10.1279 10.6279 2.866 2.866 7.6279 10.6279 10.1279 8.6279 10.6279 11.6279 11.6279 12.1279 9.1279 10.6279 5.855 8.6279 10.1279 9.1279 3.732 2.3291 7.0453 7.7356 11.1029 11.1029 8.8179 10.3179 11.9379 11.9379 12.7479 8.8179 11.2479 3.1951 8.0079 10.4379 8.8179 -1.2377 -0.433 -0.433 -2.433 0.567 -0.433 0.567 -2.1651 2.2728 0.067 -0.933 0.3717 -0.433 -1.433 -2.1651 -1.299 -0.933 0.067 -1.299 0.433 1.299 -1.299 -3.0311 -1.299 -3.0311 -2.1651 1.299 2.1651 1.3222 2.1651 3.0311 3.0311 1.187 -1.243 -1.5111 -1.9096 0.0345 0.8315 -2.702 -3.568 -0.7621 -3.568 -2.1651 0.7621 2.1651 -2.743 2.1651 3.568 3.568 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 10 11 12 14 15 15 16 17 21 21 23 24 25 27 28 30 31 11 13 10 18 11 12 14 13 17 16 23 24 18 27 28 25 26 26 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 777 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300060000000000000000000000000012000000030608000000000004001D000001E04100800000C0C85D800B0C182C002089C0625525000A30180212A1008881C006CC808A622E0919184700C66D401E8D90F9080000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-benzylsulfanylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-[2-(phenylmethylthio)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-benzylsulfanylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-benzylsulfanylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[2-(phenylmethylsulfanyl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(benzylthio)phenyl]-2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H17N3O3S3/c24-11-15-21-22(17(27)10-19(28)26-21)32-23(15)31-13-20(29)25-16-8-4-5-9-18(16)30-12-14-6-2-1-3-7-14/h1-10H,12-13H2,(H,25,29)(H2,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZXKXJXNGMODNCC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.04320493 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H17N3O3S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CSC2=CC=CC=C2NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CSC2=CC=CC=C2NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.04320493 32 0 0 0 0 0 0 0 1 -1