629074 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 16 8 7 7 7 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 2 2 3 3 4 4 4 5 6 6 6 7 7 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 8 14 12 19 8 9 11 28 29 23 7 8 11 10 12 10 13 24 14 15 16 17 23 18 25 20 26 21 27 19 30 31 22 32 22 33 34 1 1 1 1 1 2 1 1 1 3 1 2 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 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 7.2764 4.6551 5.4641 7.587 9.86 6.3301 5.4641 6.3301 4.5981 4.5981 7.2764 5.4641 3.732 7.86 6.2731 2.866 3.732 5.9641 4.9641 2 2.866 2 8.86 4.0611 6.8628 2.866 4.269 8.1937 7.173 6.3285 4.5997 1.4631 2.866 1.4631 -1.3242 2.0684 -1.5194 1.2358 -0.5194 -0.0194 0.4806 -1.0194 -1.0194 -0.0194 0.2853 1.4806 -1.5194 -0.5194 2.0684 -1.0194 -2.5194 3.0194 3.0194 -1.5194 -3.0194 -2.5194 -0.5194 0.2906 1.8768 -0.3994 -2.8294 1.3637 1.6973 3.521 3.521 -1.2094 -3.6394 -2.8294 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 6 6 6 7 9 11 12 13 13 15 16 17 18 20 21 8 14 12 19 8 9 7 8 11 10 10 14 15 16 17 18 20 21 19 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B20004000000000000000000000000001224000003C400000000000005801FE00001E04100000000C0CA1DE0230C5D2481448BC07AC72C400A3D8A0652A38089835366CD80CA6F2E4F5DB863D2CE4C011E8E98FBCC8F08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-(2-furyl)-6-phenyl-thieno[2,3-b]pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-(2-furanyl)-6-phenyl-2-thieno[2,3-b]pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanyl-4-(furan-2-yl)-6-phenyl-thieno[2,3-b]pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-(2-furyl)-6-phenyl-thieno[2,3-b]pyridine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H11N3OS/c19-10-15-17(20)16-12(14-7-4-8-22-14)9-13(21-18(16)23-15)11-5-2-1-3-6-11/h1-9H,20H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LFJICCDPLURPSG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.06228316 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H11N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC3=C(C(=C2)C4=CC=CO4)C(=C(S3)C#N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC3=C(C(=C2)C4=CC=CO4)C(=C(S3)C#N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.06228316 23 0 0 0 0 0 0 0 1 -1