3216691 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 42 43 44 45 46 47 48 49 50 51 52 53 16 8 8 8 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 24 26 27 27 27 28 29 29 29 15 22 13 19 27 18 25 29 8 13 39 14 16 18 9 10 30 11 31 32 12 33 34 12 35 36 37 38 14 15 40 17 19 20 21 41 26 23 24 42 22 43 44 25 45 25 46 28 47 48 49 53 50 51 52 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 3 1 1 1 1 1 1 1 14 7 13 15 40 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 42 43 44 45 46 47 48 49 50 51 52 53 6.2731 6.3301 2.866 2.866 4.5981 7.1962 4.5981 8.0622 8.1667 8.9757 9.1448 9.6448 6.3301 5.4641 5.4641 4.5981 4.6551 3.732 3.732 5.4641 4.9641 5.9641 3.732 5.4641 4.5981 3.732 2 3.732 5.4641 8.0946 7.5467 8.1019 9.4773 8.6657 8.9533 9.7112 10.1464 10.0597 7.1962 4.9272 4.0654 6.001 4.5997 6.3285 3.1951 6.001 1.69 1.4631 2.31 5.1541 6.001 5.7741 3.732 2.7778 -0.31 -0.31 0.69 -3.31 1.19 0.69 0.69 -0.3045 1.0967 -0.5124 0.3536 0.69 1.19 2.19 -0.31 2.7778 1.19 -0.81 -0.81 3.7288 3.7288 -1.81 -1.81 -2.31 2.19 -0.81 3.19 -3.81 1.3092 -0.3045 -0.9211 1.4612 1.6337 -1.1021 -0.7646 -0.0108 0.8143 1.81 1.5 2.5862 -0.5 4.2304 4.2304 -2.12 -2.12 -0.2731 -1.12 -1.3469 -4.3469 -4.12 -3.2731 3.81 8 8 3 8 8 8 8 8 8 8 8 8 1 1 14 15 16 16 17 19 20 21 23 24 15 22 13 17 19 20 21 23 24 22 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 628 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001A200000030000000000000000001C000001E0410000000082CC5D006B2C783C00408CC1825525000830880212A104888998F6C880E6732E4B5BB95302865D615F8E807B8680C0000400008000010000080001000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclopentylamino)-2-oxo-1-(2-thienyl)ethyl]-N-(2,4-dimethoxyphenyl)prop-2-ynamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2-propynamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-<I>N</I>-(2,4-dimethoxyphenyl)prop-2-ynamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)prop-2-ynamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclopentylamino)-2-oxidanylidene-1-thiophen-2-yl-ethyl]-N-(2,4-dimethoxyphenyl)prop-2-ynamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclopentylamino)-2-keto-1-(2-thienyl)ethyl]-N-(2,4-dimethoxyphenyl)propiolamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O4S/c1-4-20(25)24(17-12-11-16(27-2)14-18(17)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15/h1,7,10-15,21H,5-6,8-9H2,2-3H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IIZSMPAYISCGST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.14567842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCC3)C(=O)C#C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCC3)C(=O)C#C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.14567842 29 1 0 1 0 0 0 0 1 -1