70702461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 12 14 14 14 15 15 15 11 8 10 7 12 13 14 13 9 17 18 8 9 11 10 13 12 16 15 19 20 21 22 23 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 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 7.7957 5.5878 7.4851 3.5 3.5 5.2788 6.5388 6.5388 5.5878 5 7.4851 8.0687 4 2.5 2 8.6887 5.6936 4.6723 2.6077 1.9174 1.4631 1.69 2.5369 -1.988 -1.0418 0.5719 -1.0988 0.6332 1.5273 0.2672 -0.7328 0.5762 -0.2328 -1.0375 -0.2328 -0.2328 -1.0988 -1.9648 -0.2328 1.988 1.6562 -0.4882 -0.8868 -1.6548 -2.5018 -2.2748 8 8 8 8 8 8 8 8 8 2 2 3 3 7 7 8 9 11 8 10 7 12 8 9 11 10 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 267 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 1 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 00000371C072300060100000000000000000000000012240000000000000000012000001F800001E0450000001A808A5D002A2C9804004088C0004D24800830080240814008815004CE808263AA0B49982318466C00128EB5798C8208000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-amino-3-bromo-thieno[3,2-b]thiophene-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-amino-3-bromo-5-thieno[3,2-b]thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-amino-3-bromothieno[3,2-b]thiophene-5-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-amino-3-bromothieno[3,2-b]thiophene-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-azanyl-3-bromanyl-thieno[3,2-b]thiophene-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-amino-3-bromo-thieno[3,2-b]thiophene-5-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H8BrNO2S2/c1-2-13-9(12)8-5(11)7-6(15-8)4(10)3-14-7/h3H,2,11H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 APBNKXPFTDRRDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.91798 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H8BrNO2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C2=C(S1)C(=CS2)Br)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C2=C(S1)C(=CS2)Br)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.91798 15 0 0 0 0 0 0 0 1 -1