3052774 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 16 8 8 8 8 8 8 8 8 7 7 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 4 5 5 6 7 8 9 10 10 10 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 12 15 19 30 20 31 21 32 22 33 19 20 21 22 12 16 17 23 14 14 15 18 23 19 20 24 25 21 26 27 22 28 29 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 3 2 1 2 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 4.5576 2.5896 5.9904 8.7551 3.2888 2.0544 4.8314 8.2198 4.8711 6.3177 6.2332 5.3667 4.0576 5.0576 3.7486 6.5256 7.0609 3.4699 2.7976 5.7825 8.0119 3.8766 5.6454 6.8542 7.1005 7.3519 6.5723 2.9558 3.0392 2 5.5296 9.3447 3.541 -0.9376 -1.637 -3.2843 0.3704 3.1328 0.0102 -1.9971 -1.2769 2.4283 -0.6589 2.2192 -0.3499 0.6012 0.6012 -0.3499 -1.637 0.0102 1.4102 -0.6589 -2.3062 -0.2988 2.3238 1.4102 -2.1628 -1.4048 0.5577 0.392 1.7569 0.9642 -1.8286 -3.6992 0.1788 3.6992 8 8 8 8 8 1 1 12 13 13 12 15 14 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733C00400000000000000000000000000120000000000000000000000000018000001E04000800000C00C1D8040089830002089C0600D04800A30080650818008811884CC80AA632E094B184510864C001F8D90E9837020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyano-thiophene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyano-2-thiophenecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[bis(2-hydroxy-2-oxoethyl)amino]-4-cyano-3-(2-hydroxy-2-oxoethyl)thiophene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyano-2-thenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DJSXNILVACEBLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.01578646 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H10N2O8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 205 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.01578646 23 0 0 0 0 0 0 0 1 -1