9937660 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 17 16 8 8 8 7 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 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 1 1 1 1 1 1 1 2 2 2 3 3 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 26 26 27 28 28 29 29 30 30 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 31 4 12 13 15 17 30 33 10 11 14 25 26 55 23 27 25 27 12 40 41 13 42 43 44 45 46 47 15 48 49 16 18 50 18 19 51 20 22 21 52 23 25 24 53 24 54 28 29 56 31 57 32 58 31 32 59 34 60 61 35 36 37 62 38 63 39 64 39 65 66 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 12.6452 2.9945 7.363 2 14.3887 4.9836 10.948 10.9595 11.8656 4.5768 4.3958 3.5823 3.4013 5.9781 6.3848 5.8848 7.4675 6.554 8.3335 9.1996 10.0656 8.3335 10.0656 9.1996 10.9595 11.8081 11.8656 11.7966 12.6799 13.5285 12.6568 13.5401 15.2604 16.1206 16.1091 16.9924 16.9693 17.8526 17.841 4.5336 5.1784 4.953 4.2249 3.025 3.7532 3.4445 2.7997 5.9348 6.5797 5.2682 6.425 9.1996 7.7966 9.1996 10.4075 12.4013 11.2561 12.6871 14.0806 15.6644 14.8674 15.5686 16.9996 16.9621 18.3931 18.3743 -2.7695 -1.1447 0.2904 -1.2492 -1.7896 -0.9356 0.2503 3.3196 1.7641 -1.8492 -0.1266 -1.9537 -0.2311 -0.8311 0.0825 0.9485 1.2849 1.6916 1.7849 1.2849 1.7849 2.7849 2.7849 3.2849 1.2502 -0.2597 2.8057 -1.2596 0.2303 -1.2796 -1.7696 -0.2797 -1.2997 -1.8096 -2.8096 -1.3197 -3.3196 -1.8297 -2.8296 -2.4676 -1.9992 0.1452 0.4694 -2.2255 -2.5497 0.3874 -0.0811 -1.4496 -0.9811 1.0133 2.2981 0.6649 3.0949 3.9049 -0.0535 3.1178 -1.5634 0.8502 0.0241 -0.8294 -0.8201 -3.1134 -0.6997 -3.9395 -1.5259 -3.1458 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 9 9 15 16 17 19 19 20 21 21 22 23 26 26 28 29 30 30 34 34 35 36 37 38 15 17 23 27 25 27 16 18 18 20 22 21 23 25 24 24 28 29 31 32 31 32 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 794 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0004400000000000000000000000001200000003C78C1020000000000B1FC00001E06100000000C0EE5DE26B5F6F7C8144AA803A6736440C288293527F009D821BE6FD88E2EF3C5FFFB873D28ECD013F8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-benzyloxy-3-chloro-phenyl)-6-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chloro-4-phenylmethoxyphenyl)-6-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furanyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-chloro-4-phenylmethoxyphenyl)-6-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chloro-4-phenylmethoxyphenyl)-6-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chloranyl-4-phenylmethoxy-phenyl)-6-[5-[(1-oxidanylidene-1,4-thiazinan-4-yl)methyl]furan-2-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-benzoxy-3-chloro-phenyl)-[6-[5-[(1-keto-1,4-thiazinan-4-yl)methyl]-2-furyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H27ClN4O3S/c31-26-17-23(7-10-29(26)37-19-21-4-2-1-3-5-21)34-30-25-16-22(6-9-27(25)32-20-33-30)28-11-8-24(38-28)18-35-12-14-39(36)15-13-35/h1-11,16-17,20H,12-15,18-19H2,(H,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BDCAOKLPNVNFEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 558.1492396 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H27ClN4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 559.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CS(=O)CCN1CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC=CC=C6)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CS(=O)CCN1CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC=CC=C6)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 558.1492396 39 0 0 0 0 0 0 0 1 -1