743467 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 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 11 12 12 12 13 14 14 15 15 16 9 13 16 11 5 11 19 7 8 7 9 12 17 10 18 10 20 13 21 22 23 14 15 24 16 25 26 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 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 3.732 5.4071 5.4641 3.732 3.732 2.866 2.866 4.5981 3.732 4.5981 4.5981 2 4.5981 3.7891 4.0981 5.0981 2.3291 5.135 3.1951 5.135 1.69 1.4631 2.31 3.1994 3.7336 5.4625 -3.5194 2.5684 0.4806 0.4806 -0.5194 -2.0194 -1.0194 -1.0194 -2.5194 -2.0194 0.9806 -2.5194 1.9806 2.5684 3.5194 3.5194 -0.7094 -0.7094 0.7906 -2.3294 -1.9825 -2.8294 -3.0564 2.3768 4.021 4.021 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 8 9 13 14 15 13 16 7 8 7 9 10 10 14 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C072200040100000000000000000000000012000000030000000000000000001C000001E0450000001AC0885D800B2C182C000088C0225525000830080250A144888190064E8082032E09591842108609400E8CB971880000E00002040000080000000408000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromo-3-methyl-phenyl)thiophene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromo-3-methylphenyl)-2-thiophenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-bromo-3-methylphenyl)thiophene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromo-3-methylphenyl)thiophene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromanyl-3-methyl-phenyl)thiophene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromo-3-methyl-phenyl)thiophene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H10BrNOS/c1-8-7-9(4-5-10(8)13)14-12(15)11-3-2-6-16-11/h2-7H,1H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LHTHPYBAVXSRKE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.96665 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H10BrNOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)NC(=O)C2=CC=CS2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)NC(=O)C2=CC=CS2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.96665 16 0 0 0 0 0 0 0 1 2