2381470 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 16 8 8 8 8 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 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 15 15 17 17 18 19 19 19 20 22 22 23 23 24 25 25 25 26 26 26 20 24 14 16 21 25 21 9 11 14 14 16 33 11 17 10 27 28 13 29 30 12 15 16 19 31 32 18 21 18 20 34 35 36 37 22 23 38 24 39 42 26 40 41 43 44 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 3.4807 8.8435 7.1115 4.5029 6.2348 7.1115 7.9775 5.3515 7.1115 7.9775 6.2455 6.2455 7.9775 7.9775 5.3515 7.1115 4.4455 4.4455 8.8435 3.5814 5.3631 2.6663 2 2.5033 4.5145 3.6543 6.5009 6.8994 8.5881 8.1896 7.3669 7.7655 8.5144 3.9097 8.5335 9.3805 9.1535 2.535 1.3832 5.1238 4.7332 2.2533 3.9705 3.121 3.3381 -2.0463 -1.0272 1.9728 2.5173 2.4973 -1.0272 0.4728 -1.0619 -2.0272 -2.5272 -0.5272 0.4728 -3.5272 -0.5272 1.0074 0.9728 -0.5481 0.4936 -4.0272 -1.0514 2.0074 -0.6482 -1.3939 -2.258 3.5173 4.0272 -1.9196 -2.6098 -2.6349 -1.9446 -3.4196 -4.1098 0.7828 0.8056 -4.5642 -4.3372 -3.4903 -0.0422 -1.3315 3.4026 4.0974 -2.8254 4.5606 4.3434 3.4939 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 11 12 12 15 17 20 22 23 20 24 11 14 14 16 11 17 12 15 16 18 18 22 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 559 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 1 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 00000371E07B38004000000000000000000000000001200000002C5800000000000000B1E000001E04100000000C08E5DE06B3B993C81408AC0327F27C008380A9250A30499839386CD88826FAE0FD998631886CC723E8E9E7BFC9E09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-butyl-2,4-dioxo-7-(2-thienyl)pyrido[2,3-d]pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-2,4-dioxo-7-thiophen-2-yl-5-pyrido[2,3-d]pyrimidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-butyl-2,4-bis(oxidanylidene)-7-thiophen-2-yl-pyrido[2,3-d]pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-2,4-diketo-7-(2-thienyl)pyrido[2,3-d]pyrimidine-5-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O4S/c1-3-5-8-21-15-14(16(22)20-18(21)24)11(17(23)25-4-2)10-12(19-15)13-7-6-9-26-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YBKQPUJZLKPUBQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.10962727 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1C2=C(C(=CC(=N2)C3=CC=CS3)C(=O)OCC)C(=O)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1C2=C(C(=CC(=N2)C3=CC=CS3)C(=O)OCC)C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.10962727 26 0 0 0 0 0 0 0 1 -1