69560435 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 16 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 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 10 13 5 7 26 6 15 12 15 6 9 23 10 8 24 25 11 27 28 11 29 12 30 14 14 16 31 17 18 19 32 33 34 20 35 21 36 22 37 22 38 39 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 2 6 9 23 3 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 5.5443 4.5981 2.866 3.732 3.732 3.732 4.5981 3.732 2.866 4.5981 2.866 4.5981 6.1279 5.5443 2.866 7.1279 2 7.6279 7.6279 8.6279 8.6279 9.1279 4.269 4.8101 5.2087 5.135 3.3335 4.1306 2.3291 2.3291 5.7369 2.31 1.4631 1.69 7.3179 7.3179 8.9379 8.9379 9.7479 0.6953 -1 1 2.5 -0.5 0.5 -2 -2.5 -1 1 -2 2 1.5 2.3047 2 1.5 2.5 2.366 0.634 2.366 0.634 1.5 -0.19 -2.5826 -1.8923 -0.69 -2.975 -2.975 -0.69 -2.31 2.894 3.0369 2.81 1.9631 2.903 0.097 2.903 0.097 1.5 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 6 10 12 13 16 16 18 19 20 21 10 13 6 15 12 15 6 10 12 14 14 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B00004000000000000000000000000001200000003C408000000000005801FC00001C04100000000C28C15F0433D1B6C81008A4032662640083A0A9210AB04998BC386498886822E0D9D194240C689002E8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17N3S/c1-12-20-15-11-16(13-7-3-2-4-8-13)22-18(15)17(21-12)14-9-5-6-10-19-14/h2-5,7-9,11,14,19H,6,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZSDJTWDICBAUIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.11431873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C(=N1)C3C=CCCN3)SC(=C2)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C(=N1)C3C=CCCN3)SC(=C2)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.11431873 22 1 0 1 0 0 0 0 1 -1