39967685 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 16 8 8 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 16 26 10 12 8 10 27 6 9 7 10 11 12 9 13 15 14 28 16 17 29 19 20 18 30 21 18 31 32 22 33 23 34 25 35 24 36 24 37 38 26 39 40 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 7 6 12 11 28 14 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 4.6185 6.3981 7.2641 4.666 4.666 5.5321 6.3981 3.8 3.8 5.5321 7.2641 6.3981 2.9061 8.1301 2.9061 5.5321 2 2 8.9962 8.1301 5.4275 9.8622 8.9962 9.8622 4.4494 3.9494 4.666 7.2641 2.9132 2.9132 1.4643 1.4643 8.9962 7.5932 5.8883 10.3991 8.9962 10.3991 4.1972 3.3328 1.052 -2.0412 1.4588 -2.0412 -0.0412 -0.5412 -0.0412 -1.5412 -0.5412 -1.5412 -0.5412 0.9588 -2.0759 -0.0412 -0.0066 1.4588 -1.562 -0.5204 -0.5412 0.9588 2.4533 -0.0412 1.4588 0.9588 2.6612 1.7952 -2.6612 -1.1612 -2.6958 0.6134 -1.8741 -0.2083 -1.1612 1.2688 2.8682 -0.3512 2.0788 1.2688 3.2276 1.7304 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 8 8 9 13 14 14 15 16 17 19 20 21 22 23 25 16 26 8 10 6 9 10 9 13 15 17 19 20 18 21 18 22 23 25 24 24 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B300040000000000000000000000000012000000030608000000000000081D000001E04100000000C0C85D800B0C182C00008AC03A5725400830080250A104888192074D8086032E09591942108609400E8C9871D88808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(Z)-2-phenyl-1-(thiophene-2-carbonyl)vinyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(<I>Z</I>)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(Z)-3-oxidanylidene-1-phenyl-3-thiophen-2-yl-prop-1-en-2-yl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(Z)-2-phenyl-1-(2-thenoyl)vinyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H14N2O2S/c24-20(18-11-6-12-26-18)15(13-14-7-2-1-3-8-14)19-21(25)23-17-10-5-4-9-16(17)22-19/h1-13H,(H,23,25)/b15-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LWFUIHIBTRLEBQ-SQFISAMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.07759887 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H14N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)/C=C(/C2=NC3=CC=CC=C3NC2=O)\C(=O)C4=CC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.07759887 26 0 0 0 1 1 0 0 1 -1