lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide

C197H285Cl3LiN20O46PS7 — CID 158595712

IUPAClithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide
SMILESCC1(C(=O)O)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CC1(C(=O)OC2CCC(N3CCOCC3)CC2)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CC1(C(N)=O)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CCOC(=O)C1(C)CCCC(=O)C1.CCOC(=O)C1(C)CCCC2(C1)OCCO2.CCOC(=O)C1(C)CCc2sc3nc[nH]c(=O)c3c2C1.CCOC(=O)C1(C)CCc2sc3nc[nH]c(=O)c3c2C1.CCOC(=O)C1(C)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CCOC(=O)C1CCCC(=O)C1.CCOC(=O)C1CCCC2(C1)OCCO2.CCOC(=O)c1c(N)sc2c1CC(C)(C(=O)OCC)CC2.O=P(Cl)(Cl)Cl.OC1CCC(N2CCOCC2)CC1.OCCO.[Li+].[OH-]
InChIInChI=1S/C32H46N4O5S.C24H33N3O4S.C22H30N4O3S.C22H29N3O4S.C15H21NO4S.2C14H16N2O3S.C12H20O4.C11H18O4.C10H19NO2.C10H16O3.C9H14O3.C2H6O2.Cl3OP.Li.H2O/c1-32(31(37)41-25-8-4-23(5-9-25)36-14-18-39-19-15-36)11-10-27-26(20-32)28-29(33-21-34-30(28)42-27)40-24-6-2-22(3-7-24)35-12-16-38-17-13-35;1-3-30-23(28)24(2)9-8-19-18(14-24)20-21(25-15-26-22(20)32-19)31-17-6-4-16(5-7-17)27-10-12-29-13-11-27;1-22(21(23)27)7-6-17-16(12-22)18-19(24-13-25-20(18)30-17)29-15-4-2-14(3-5-15)26-8-10-28-11-9-26;1-22(21(26)27)7-6-17-16(12-22)18-19(23-13-24-20(18)30-17)29-15-4-2-14(3-5-15)25-8-10-28-11-9-25;1-4-19-13(17)11-9-8-15(3,14(18)20-5-2)7-6-10(9)21-12(11)16;2*1-3-19-13(18)14(2)5-4-9-8(6-14)10-11(17)15-7-16-12(10)20-9;1-3-14-10(13)11(2)5-4-6-12(9-11)15-7-8-16-12;1-2-13-10(12)9-4-3-5-11(8-9)14-6-7-15-11;12-10-3-1-9(2-4-10)11-5-7-13-8-6-11;1-3-13-9(12)10(2)6-4-5-8(11)7-10;1-2-12-9(11)7-4-3-5-8(10)6-7;3-1-2-4;1-5(2,3)4;;/h21-25H,2-20H2,1H3;15-17H,3-14H2,1-2H3;13-15H,2-12H2,1H3,(H2,23,27);13-15H,2-12H2,1H3,(H,26,27);4-8,16H2,1-3H3;2*7H,3-6H2,1-2H3,(H,15,16,17);3-9H2,1-2H3;9H,2-8H2,1H3;9-10,12H,1-8H2;3-7H2,1-2H3;7H,2-6H2,1H3;3-4H,1-2H2;;;1H2/q;;;;;;;;;;;;;;+1;/p-1
InChIKeyHUZSWUDFBKLEEK-UHFFFAOYSA-M
MW4038.28 g/mol
LogP26.40
Rot. Bonds37

About lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide

lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide (PubChem CID 158595712) has the molecular formula C197H285Cl3LiN20O46PS7 and a molecular weight of 4038.28 g/mol. Its IUPAC name is lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide.

Molecular Properties

Compound Namelithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide
PubChem CID158595712
Molecular FormulaC197H285Cl3LiN20O46PS7
Molecular Weight4038.28 g/mol
Exact Mass4033.76
IUPAC Namelithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide
SMILESCC1(C(=O)O)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CC1(C(=O)OC2CCC(N3CCOCC3)CC2)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CC1(C(N)=O)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CCOC(=O)C1(C)CCCC(=O)C1.CCOC(=O)C1(C)CCCC2(C1)OCCO2.CCOC(=O)C1(C)CCc2sc3nc[nH]c(=O)c3c2C1.CCOC(=O)C1(C)CCc2sc3nc[nH]c(=O)c3c2C1.CCOC(=O)C1(C)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CCOC(=O)C1CCCC(=O)C1.CCOC(=O)C1CCCC2(C1)OCCO2.CCOC(=O)c1c(N)sc2c1CC(C)(C(=O)OCC)CC2.O=P(Cl)(Cl)Cl.OC1CCC(N2CCOCC2)CC1.OCCO.[Li+].[OH-]
InChIInChI=1S/C32H46N4O5S.C24H33N3O4S.C22H30N4O3S.C22H29N3O4S.C15H21NO4S.2C14H16N2O3S.C12H20O4.C11H18O4.C10H19NO2.C10H16O3.C9H14O3.C2H6O2.Cl3OP.Li.H2O/c1-32(31(37)41-25-8-4-23(5-9-25)36-14-18-39-19-15-36)11-10-27-26(20-32)28-29(33-21-34-30(28)42-27)40-24-6-2-22(3-7-24)35-12-16-38-17-13-35;1-3-30-23(28)24(2)9-8-19-18(14-24)20-21(25-15-26-22(20)32-19)31-17-6-4-16(5-7-17)27-10-12-29-13-11-27;1-22(21(23)27)7-6-17-16(12-22)18-19(24-13-25-20(18)30-17)29-15-4-2-14(3-5-15)26-8-10-28-11-9-26;1-22(21(26)27)7-6-17-16(12-22)18-19(23-13-24-20(18)30-17)29-15-4-2-14(3-5-15)25-8-10-28-11-9-25;1-4-19-13(17)11-9-8-15(3,14(18)20-5-2)7-6-10(9)21-12(11)16;2*1-3-19-13(18)14(2)5-4-9-8(6-14)10-11(17)15-7-16-12(10)20-9;1-3-14-10(13)11(2)5-4-6-12(9-11)15-7-8-16-12;1-2-13-10(12)9-4-3-5-11(8-9)14-6-7-15-11;12-10-3-1-9(2-4-10)11-5-7-13-8-6-11;1-3-13-9(12)10(2)6-4-5-8(11)7-10;1-2-12-9(11)7-4-3-5-8(10)6-7;3-1-2-4;1-5(2,3)4;;/h21-25H,2-20H2,1H3;15-17H,3-14H2,1-2H3;13-15H,2-12H2,1H3,(H2,23,27);13-15H,2-12H2,1H3,(H,26,27);4-8,16H2,1-3H3;2*7H,3-6H2,1-2H3,(H,15,16,17);3-9H2,1-2H3;9H,2-8H2,1H3;9-10,12H,1-8H2;3-7H2,1-2H3;7H,2-6H2,1H3;3-4H,1-2H2;;;1H2/q;;;;;;;;;;;;;;+1;/p-1
InChIKeyHUZSWUDFBKLEEK-UHFFFAOYSA-M
XLogP26.40
TPSA854.59 Ų
H-Bond Donors8
H-Bond Acceptors69
Rotatable Bonds37
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004038.28
LogP ≤ 526.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1069

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide?
The IUPAC name of lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide (CID 158595712) is lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide.
What is the SMILES notation for lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide?
The canonical SMILES for lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide is CC1(C(=O)O)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CC1(C(=O)OC2CCC(N3CCOCC3)CC2)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CC1(C(N)=O)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CCOC(=O)C1(C)CCCC(=O)C1.CCOC(=O)C1(C)CCCC2(C1)OCCO2.CCOC(=O)C1(C)CCc2sc3nc[nH]c(=O)c3c2C1.CCOC(=O)C1(C)CCc2sc3nc[nH]c(=O)c3c2C1.CCOC(=O)C1(C)CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2C1.CCOC(=O)C1CCCC(=O)C1.CCOC(=O)C1CCCC2(C1)OCCO2.CCOC(=O)c1c(N)sc2c1CC(C)(C(=O)OCC)CC2.O=P(Cl)(Cl)Cl.OC1CCC(N2CCOCC2)CC1.OCCO.[Li+].[OH-].
What is the InChIKey of lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide?
The InChIKey is HUZSWUDFBKLEEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H46N4O5S.C24H33N3O4S.C22H30N4O3S.C22H29N3O4S.C15H21NO4S.2C14H16N2O3S.C12H20O4.C11H18O4.C10H19NO2.C10H16O3.C9H14O3.C2H6O2.Cl3OP.Li.H2O/c1-32(31(37)41-25-8-4-23(5-9-25)36-14-18-39-19-15-36)11-10-27-26(20-32)28-29(33-21-34-30(28)42-27)40-24-6-2-22(3-7-24)35-12-16-38-17-13-35;1-3-30-23(28)24(2)9-8-19-18(14-24)20-21(25-15-26-22(20)32-19)31-17-6-4-16(5-7-17)27-10-12-29-13-11-27;1-22(21(23)27)7-6-17-16(12-22)18-19(24-13-25-20(18)30-17)29-15-4-2-14(3-5-15)26-8-10-28-11-9-26;1-22(21(26)27)7-6-17-16(12-22)18-19(23-13-24-20(18)30-17)29-15-4-2-14(3-5-15)25-8-10-28-11-9-25;1-4-19-13(17)11-9-8-15(3,14(18)20-5-2)7-6-10(9)21-12(11)16;2*1-3-19-13(18)14(2)5-4-9-8(6-14)10-11(17)15-7-16-12(10)20-9;1-3-14-10(13)11(2)5-4-6-12(9-11)15-7-8-16-12;1-2-13-10(12)9-4-3-5-11(8-9)14-6-7-15-11;12-10-3-1-9(2-4-10)11-5-7-13-8-6-11;1-3-13-9(12)10(2)6-4-5-8(11)7-10;1-2-12-9(11)7-4-3-5-8(10)6-7;3-1-2-4;1-5(2,3)4;;/h21-25H,2-20H2,1H3;15-17H,3-14H2,1-2H3;13-15H,2-12H2,1H3,(H2,23,27);13-15H,2-12H2,1H3,(H,26,27);4-8,16H2,1-3H3;2*7H,3-6H2,1-2H3,(H,15,16,17);3-9H2,1-2H3;9H,2-8H2,1H3;9-10,12H,1-8H2;3-7H2,1-2H3;7H,2-6H2,1H3;3-4H,1-2H2;;;1H2/q;;;;;;;;;;;;;;+1;/p-1.
What are the key properties of lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide?
lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide has a molecular weight of 4038.28 g/mol, XLogP of 26.40, 37 rotatable bonds, 8 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;diethyl 2-amino-5-methyl-6,7-dihydro-4H-1-benzothiophene-3,5-dicarboxylate;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;bis(ethyl 6-methyl-4-oxo-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);ethyl 3-oxocyclohexane-1-carboxylate;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-morpholin-4-ylcyclohexan-1-ol;(4-morpholin-4-ylcyclohexyl) 6-methyl-4-(4-morpholin-4-ylcyclohexyl)oxy-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;phosphoryl trichloride;hydroxide is sourced from PubChem (CID 158595712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).