68741715 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 16 16 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 1 1 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 5 6 6 6 7 7 8 8 9 10 11 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 10 15 9 21 22 46 7 12 11 12 12 18 33 8 9 10 13 11 14 16 17 28 20 29 19 30 31 21 32 20 34 22 35 36 23 24 37 38 39 40 25 41 26 42 27 43 27 44 45 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 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 42 43 44 45 46 5.4641 9.0084 4.5981 6.3301 7.1962 5.4641 7.1962 7.1962 8.0622 6.3301 8.0622 6.3301 8.0622 6.3301 4.5981 9.0084 8.0622 5.4641 3.732 7.1962 9.592 4.5981 3.732 2.866 2.866 2 2 8.5991 5.7932 4.1996 4.9966 9.201 4.9272 8.5991 6.0747 5.6762 7.1962 10.212 3.9875 4.386 4.269 2.866 2.866 1.4631 1.4631 4.0611 -1.905 -0.7097 3.595 -0.405 1.095 1.095 -0.905 -1.905 -0.405 -2.405 0.595 0.595 -2.405 -3.405 -2.405 0.8997 -3.405 2.095 -1.905 -3.905 0.095 2.595 -0.905 -2.405 -0.405 -1.905 -0.905 -2.095 -3.715 -2.88 -2.88 1.489 0.785 -3.715 1.9873 2.6776 -4.525 0.095 2.7027 2.0124 -0.595 -3.025 0.215 -2.215 -0.595 3.905 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 7 8 8 9 10 11 13 14 16 17 19 19 23 24 25 26 9 21 7 12 11 12 9 10 13 11 14 16 17 20 21 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 449 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20006000000000000000000000000001200000003C608000000000005801FC00001E04100800000C08E5DE06B1D1B6C81208A4032462640083A0A9210AB04998BC3864988A38A2E0D9D184240C68900278C8271080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(2-benzylsulfanylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(phenylmethylthio)phenyl]-2-thieno[3,2-d]pyrimidinyl]amino]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(2-benzylsulfanylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(2-benzylsulfanylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(phenylmethylsulfanyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(benzylthio)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3OS2/c25-12-11-22-21-23-17-10-13-26-20(17)19(24-21)16-8-4-5-9-18(16)27-14-15-6-2-1-3-7-15/h1-10,13,25H,11-12,14H2,(H,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZOYNZWKLMULRH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.09695459 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CSC2=CC=CC=C2C3=NC(=NC4=C3SC=C4)NCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CSC2=CC=CC=C2C3=NC(=NC4=C3SC=C4)NCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.09695459 27 0 0 0 0 0 0 0 1 -1