650071 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 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 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 19 21 21 21 22 22 22 18 19 9 11 20 21 17 20 12 17 36 8 9 23 24 10 25 26 27 28 29 30 31 13 14 15 16 15 32 16 33 34 35 18 37 38 20 39 40 22 41 42 43 44 45 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 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 5.4641 3.732 6.3301 5.4641 7.1962 3.732 2.866 2 2.866 2 3.732 3.732 2.866 4.5981 2.866 4.5981 4.5981 4.5981 5.4641 6.3301 7.1962 7.1962 3.0781 3.4766 1.788 1.3894 2.654 2.2554 1.38 2 2.62 2.3291 5.135 2.3291 5.135 3.1951 4.386 3.9875 5.252 4.8535 7.4082 7.8067 7.8162 7.1962 6.5762 2.5 -3.5 5 0.5 3.5 0.5 -5 -5.5 -4 -6.5 -2.5 -0.5 -2 -2 -1 -1 1 2 3.5 4 5.5 6.5 -5.5826 -4.8923 -4.9174 -5.6077 -3.4174 -4.1077 -6.5 -7.12 -6.5 -2.31 -2.31 -0.69 -0.69 0.81 2.5826 1.8923 4.0826 3.3923 4.9174 5.6077 6.5 7.12 6.5 8 8 8 8 8 8 11 11 12 12 13 14 13 14 15 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800400000000000000000000000000000000000300000000000000000010000001E0410000000080CA5D002B2CE82C00408880025D25800820800212210088800066C880C2622C4B19B863828E4D411E8E807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[2-(4-butoxyanilino)-2-oxo-ethyl]sulfanylacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-butoxyanilino)-2-oxoethyl]thio]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[2-[(4-butoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanylethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-butoxyanilino)-2-keto-ethyl]thio]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H23NO4S/c1-3-5-10-21-14-8-6-13(7-9-14)17-15(18)11-22-12-16(19)20-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HTWLZRHWJNVZHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13477939 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H23NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOC1=CC=C(C=C1)NC(=O)CSCC(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOC1=CC=C(C=C1)NC(=O)CSCC(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13477939 22 0 0 0 0 0 0 0 1 -1