46916263 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 34 35 36 37 38 39 40 41 16 16 8 8 8 8 7 7 6 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 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 19 20 20 21 21 22 22 23 23 24 24 25 12 16 18 10 13 17 35 17 19 16 18 34 18 19 36 10 11 26 27 15 28 12 14 13 29 30 16 17 31 32 33 20 21 22 23 37 24 38 25 39 25 40 41 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 3 9 15 28 3 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 34 35 36 37 38 39 40 41 5.5443 7.1279 2.866 5.1871 6.8335 8.6279 7.1279 8.6279 3.732 2.866 4.5981 4.5981 3.732 5.5443 2 6.1279 5.855 7.6279 9.1279 10.1279 10.6279 10.6279 11.6279 11.6279 12.1279 4.1306 3.3335 2.3291 3.3335 4.1306 2.31 1.4631 1.69 7.4379 5.3797 8.9379 10.3179 10.3179 11.9379 11.9379 12.7479 -1.0501 -1.9774 -0.7454 2.2542 1.7161 -2.8435 -0.2454 -1.1114 0.7546 0.2546 0.2546 -0.7454 -1.2454 0.5593 0.7546 -0.2454 1.5098 -1.1114 -1.9774 -1.9774 -1.1114 -2.8435 -1.1114 -2.8435 -1.9774 1.2296 1.2296 -0.0554 -1.7204 -1.7204 1.2915 1.0646 0.2177 0.2915 2.8435 -0.5745 -0.5745 -3.3804 -0.5745 -3.3804 -1.9774 8 8 3 8 8 8 8 8 8 8 8 8 1 1 10 11 11 14 20 20 21 22 23 24 12 16 15 12 14 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 539 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C14A1D802338982C006088C0221D25800830080650819088811004CC888263AE0B5998671886EC10368F9E798FC0ECE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[benzamido(sulfanylidene)methyl]amino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5-methyl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(phenylcarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylthiocarbamoylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N2O4S2/c1-9-7-11-12(8-23-9)25-15(13(11)16(21)22)19-17(24)18-14(20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,21,22)(H2,18,19,20,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UJFUDRXBOPWUEV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.05514934 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.05514934 25 1 0 1 0 0 0 0 1 -1