69560981 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 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 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 11 14 8 9 32 10 13 12 13 6 7 10 23 8 24 25 9 26 27 28 29 30 31 11 12 15 17 15 16 33 18 19 34 35 36 20 37 21 38 22 39 22 40 41 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 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 5.5443 3.732 2.866 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5981 4.5981 2.866 6.1279 5.5443 7.1279 2 7.6279 7.6279 8.6279 8.6279 9.1279 4.269 2.654 2.2554 5.2087 4.8101 2.2554 2.654 4.8101 5.2087 3.732 5.7369 2.31 1.4631 1.69 7.3179 7.3179 8.9379 8.9379 9.7479 1.0053 -2.19 1.31 2.81 -0.19 -0.69 -0.69 -1.69 -1.69 0.81 1.31 2.31 2.31 1.81 2.6147 1.81 2.81 0.944 2.676 0.944 2.676 1.81 0.12 -0.1074 -0.7977 -0.7977 -0.1074 -1.5823 -2.2726 -2.2726 -1.5823 -2.81 3.204 3.3469 3.12 2.2731 0.407 3.213 0.407 3.213 1.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 10 11 12 14 16 16 18 19 20 21 11 14 10 13 12 13 11 12 15 15 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 365 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 00000371E07B00004000000000000000000000000001200000003C588000000000005801FC00001C04100000000D08C15F0433D1B6C81008A4032662640083A0A9210AB04998BC386498882822E0D9D184240C689002E8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-phenyl-4-(4-piperidyl)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-(4-piperidinyl)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-piperidin-4-ylthieno[3,2-d]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-phenyl-4-piperidin-4-ylthieno[3,2-d]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-6-phenyl-4-piperidin-4-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-(4-piperidyl)thieno[3,2-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3S/c1-12-20-15-11-16(13-5-3-2-4-6-13)22-18(15)17(21-12)14-7-9-19-10-8-14/h2-6,11,14,19H,7-10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OOSVCKBJSXRGFU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.12996879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C(=N1)C3CCNCC3)SC(=C2)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C(=N1)C3CCNCC3)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 2021.05.07 309.12996879 22 0 0 0 0 0 0 0 1 -1