43328025 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 7 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 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 15 16 17 17 18 18 19 19 19 20 11 13 14 28 16 20 14 15 13 15 27 8 9 21 22 10 23 24 11 12 11 25 26 13 14 16 17 18 19 20 29 30 31 32 33 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 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 4.4809 4.1208 8.1565 5.768 6.0687 6.0687 2.5836 2 3.5298 2.5836 3.5298 4.4809 5.0687 4.7899 6.5687 7.5687 8.1565 9.1075 7.8474 9.1075 2.8346 2.0462 1.5391 1.5391 2.0462 2.8346 6.3787 4.3124 9.6091 8.4371 7.6558 7.2578 9.6091 -1.4894 1.8228 -2.3554 1.2876 -2.4125 -0.6804 0.1243 -0.6804 -0.1804 -1.4851 -1.1804 0.1286 -0.6804 1.0797 -1.5464 -1.5464 -0.7374 -1.0464 0.2136 -2.0464 0.6912 0.4335 -0.2657 -1.0951 -1.7944 -2.052 -0.1435 2.4125 -0.682 0.4052 0.8033 0.022 -2.4109 8 8 8 8 8 8 8 8 8 8 1 1 3 3 9 9 12 16 17 18 11 13 16 20 11 12 13 17 18 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 416 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07238004000000000000000000000000001A244000000000000000012000001E000001E04100800000C04A1D802328D82C006488C02A9D2D802830880652819088811C64CC80E263AE4B5BF8759A8E6C411F8F9C798DF628E80000000000000000000000000000000000002000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-methylfuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3-methyl-2-furanyl)-oxomethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-methylfuran-2-carbonyl)amino]-5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophene-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-methylfuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-methylfuran-2-yl)carbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-methyl-2-furoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13NO4S/c1-7-5-6-19-11(7)12(16)15-13-10(14(17)18)8-3-2-4-9(8)20-13/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UWAQXYNXZACEDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.05652907 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(OC=C1)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(OC=C1)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.05652907 20 0 0 0 0 0 0 0 1 -1