11840027 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 16 8 8 8 8 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 2 2 3 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 18 21 6 16 9 29 12 16 7 8 9 12 10 13 11 11 22 23 15 14 24 16 25 17 26 18 27 19 20 28 21 30 31 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 15 12 26 17 18 27 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 5.1825 6.029 2.5369 5.135 7.7991 5.135 4.269 5.135 3.403 4.269 3.403 4.269 6.029 6.935 3.403 6.935 3.403 4.269 4.3735 5.3517 5.8517 4.269 2.866 6.0218 7.4708 2.866 2.866 3.9128 2 5.6038 6.4683 -1.5094 1.0492 1.0839 -0.4161 1.0597 1.5839 1.0839 2.5839 1.5839 3.0839 2.5839 0.0839 3.1186 2.6047 -0.4161 1.5631 -1.4161 -1.9161 -2.9106 -3.1186 -2.2525 3.7039 2.8939 3.7385 2.9168 -0.1061 -1.7261 -3.3255 1.3939 -3.685 -2.1877 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 6 6 7 8 8 9 10 13 14 18 19 20 18 21 6 16 7 8 9 10 13 11 11 14 16 19 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 485 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C078380040000000000000000000000000012000000030400000000000000081C000001A04000800000C0484D800B00F800006088C02A0D208000308802428104888190608C80C2736A6351A827B60A5E01528B98788E8EC8E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-8-[(Z)-3-(2-thienyl)prop-2-enoyl]chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-8-[(Z)-1-oxo-3-thiophen-2-ylprop-2-enyl]-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-8-[(<I>Z</I>)-3-thiophen-2-ylprop-2-enoyl]chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-8-[(Z)-3-thiophen-2-ylprop-2-enoyl]chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-oxidanyl-8-[(Z)-3-thiophen-2-ylprop-2-enoyl]chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-8-[(Z)-3-(2-thienyl)acryloyl]coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H10O4S/c17-12-6-3-10-4-8-14(19)20-16(10)15(12)13(18)7-5-11-2-1-9-21-11/h1-9,17H/b7-5- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YIEQCEHJISSTDA-ALCCZGGFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.02997997 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H10O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CSC(=C1)C=CC(=O)C2=C(C=CC3=C2OC(=O)C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CSC(=C1)/C=C\C(=O)C2=C(C=CC3=C2OC(=O)C=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.02997997 21 0 0 0 1 1 0 0 1 7