16066663 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 17 16 16 9 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 3 3 4 5 6 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 18 18 20 20 21 21 22 24 24 25 25 26 26 27 28 30 31 31 31 32 32 33 33 34 7 8 14 30 30 34 23 17 19 29 17 18 19 16 19 35 22 31 42 26 29 43 29 44 16 17 21 20 24 25 22 36 23 37 23 27 38 28 39 27 28 40 41 32 45 46 47 33 48 34 49 1 2 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 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 15.3519 12.9965 13.967 2.5381 6.0682 7.8003 13.4965 12.4965 11.2644 6.9343 6.0682 2.5381 10.3984 12.1304 5.2022 5.2022 6.0682 7.8003 6.9343 4.3083 4.3083 3.4022 3.4022 7.8003 8.6663 9.5323 8.6663 9.5323 11.2644 13.8625 2.542 14.776 15.4452 14.9452 6.0682 4.3154 4.3154 7.2634 8.6663 8.6663 10.0693 2 10.3984 12.1304 3.162 2.5444 1.922 14.9049 16.0618 1.1639 -1.4521 0.0425 -0.4762 -1.4521 1.5479 -2.3181 -0.586 -0.4521 0.0479 1.5479 1.5721 -1.9521 -1.9521 0.0479 1.0479 -0.4521 -0.4521 1.0479 1.5826 -0.4867 1.0687 0.0271 -1.4521 0.0479 -1.4521 -1.9521 -0.4521 -1.4521 -0.9521 2.5721 -1.3588 -0.6157 0.2504 2.1679 2.2026 -1.1067 -1.7621 0.6679 -2.5721 -0.1421 1.2642 -2.5721 -2.5721 2.5697 3.1921 2.5745 -1.9653 -0.6805 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 10 10 11 11 15 15 15 16 18 18 20 21 22 24 25 26 26 30 32 33 30 34 17 19 16 19 16 17 21 20 24 25 22 23 23 27 28 27 28 32 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 914 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB9006400000000000000000000000001200000003C6080000000000000B1D000001F06104000000C0A81D82C33C183C0000A8C0225525070C30190250F104888990866C888203AE1D7D1842188689522E8C9E71889009E08008000040200001001000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-chloro-2-thienyl)sulfonyl]-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-chloro-2-thiophenyl)sulfonyl]-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1<I>H</I>-quinazolin-3-yl]phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-chloranylthiophen-2-yl)sulfonyl-3-[4-[6-fluoranyl-7-(methylamino)-2,4-bis(oxidanylidene)-1H-quinazolin-3-yl]phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-chloro-2-thienyl)sulfonyl]-3-[4-[6-fluoro-2,4-diketo-7-(methylamino)-1H-quinazolin-3-yl]phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LGSDFTPAICUONK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.0187168 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H15ClFN5O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 173 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.0187168 34 0 0 0 0 0 0 0 1 -1