lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride

C107H131Cl9LiN21O23S8 — CID 167616946

About lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride

lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride (PubChem CID 167616946) has the molecular formula C107H131Cl9LiN21O23S8 and a molecular weight of 2661.90 g/mol. Its IUPAC name is lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride.

Molecular Properties

• Compound Name: lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
• PubChem CID: 167616946
• Molecular Formula: C107H131Cl9LiN21O23S8
• Molecular Weight: 2661.90 g/mol
• Exact Mass: 2655.48
• IUPAC Name: lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
• SMILES: CC(C)COC(=O)Cl.CC(C)COC(=O)c1cc2c(Cl)nc(Cl)nc2s1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nc4sc(C(=O)OCC(C)C)cc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4sc(C(=O)OCC(C)C)cc34)c2)cc(OC)c1OC.CSc1nc(Cl)nc2sc(C(=O)OCC(C)C)cc12.CSc1nc(Cl)nc2sccc12.Cl.O=S(=O)(Cl)Cl.OC[C@@H]1CCCN1.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C28H34N6O6S.C23H24ClN5O5S.C12H13ClN2O2S2.C12H15N3O3.C11H10Cl2N2O2S.C7H5ClN2S2.C5H9ClO2.C5H11NO.C4H9.Cl2O2S.ClH.Li/c1-16(2)14-40-27(36)22-11-19-25(31-28(32-26(19)41-22)34-8-6-7-17(34)13-35)30-23-12-33(15-29-23)18-9-20(37-3)24(39-5)21(10-18)38-4;1-12(2)10-34-22(30)17-8-14-20(27-23(24)28-21(14)35-17)26-18-9-29(11-25-18)13-6-15(31-3)19(33-5)16(7-13)32-4;1-6(2)5-17-11(16)8-4-7-9(18-3)14-12(13)15-10(7)19-8;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;1-5(2)4-17-10(16)7-3-6-8(12)14-11(13)15-9(6)18-7;1-11-5-4-2-3-12-6(4)10-7(8)9-5;1-4(2)3-8-5(6)7;7-4-5-2-1-3-6-5;1-3-4-2;1-5(2,3)4;;/h9-12,15-17,35H,6-8,13-14H2,1-5H3,(H,30,31,32);6-9,11-12H,10H2,1-5H3,(H,26,27,28);4,6H,5H2,1-3H3;4-7H,13H2,1-3H3;3,5H,4H2,1-2H3;2-3H,1H3;4H,3H2,1-2H3;5-7H,1-4H2;1,3-4H2,2H3;;1H;/q;;;;;;;;-1;;;+1/t17-;;;;;;;5-;;;;/m0......0..../s1
• InChIKey: SPOOOIOGSWGYJD-NJHUSVFHSA-N
• XLogP: 23.27
• TPSA: 536.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 51
• Rotatable Bonds: 36
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2661.90
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

The IUPAC name of lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride (CID 167616946) is lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride.

What is the SMILES notation for lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

The canonical SMILES for lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride is CC(C)COC(=O)Cl.CC(C)COC(=O)c1cc2c(Cl)nc(Cl)nc2s1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nc4sc(C(=O)OCC(C)C)cc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4sc(C(=O)OCC(C)C)cc34)c2)cc(OC)c1OC.CSc1nc(Cl)nc2sc(C(=O)OCC(C)C)cc12.CSc1nc(Cl)nc2sccc12.Cl.O=S(=O)(Cl)Cl.OC[C@@H]1CCCN1.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

The InChIKey is SPOOOIOGSWGYJD-NJHUSVFHSA-N. The full InChI is InChI=1S/C28H34N6O6S.C23H24ClN5O5S.C12H13ClN2O2S2.C12H15N3O3.C11H10Cl2N2O2S.C7H5ClN2S2.C5H9ClO2.C5H11NO.C4H9.Cl2O2S.ClH.Li/c1-16(2)14-40-27(36)22-11-19-25(31-28(32-26(19)41-22)34-8-6-7-17(34)13-35)30-23-12-33(15-29-23)18-9-20(37-3)24(39-5)21(10-18)38-4;1-12(2)10-34-22(30)17-8-14-20(27-23(24)28-21(14)35-17)26-18-9-29(11-25-18)13-6-15(31-3)19(33-5)16(7-13)32-4;1-6(2)5-17-11(16)8-4-7-9(18-3)14-12(13)15-10(7)19-8;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;1-5(2)4-17-10(16)7-3-6-8(12)14-11(13)15-9(6)18-7;1-11-5-4-2-3-12-6(4)10-7(8)9-5;1-4(2)3-8-5(6)7;7-4-5-2-1-3-6-5;1-3-4-2;1-5(2,3)4;;/h9-12,15-17,35H,6-8,13-14H2,1-5H3,(H,30,31,32);6-9,11-12H,10H2,1-5H3,(H,26,27,28);4,6H,5H2,1-3H3;4-7H,13H2,1-3H3;3,5H,4H2,1-2H3;2-3H,1H3;4H,3H2,1-2H3;5-7H,1-4H2;1,3-4H2,2H3;;1H;/q;;;;;;;;-1;;;+1/t17-;;;;;;;5-;;;;/m0......0..../s1.

What are the key properties of lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride has a molecular weight of 2661.90 g/mol, XLogP of 23.27, 36 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;butane;2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine;2-methylpropyl carbonochloridate;2-methylpropyl 2-chloro-4-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2,4-dichlorothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;sulfuryl dichloride;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride is sourced from PubChem (CID 167616946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).