7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C101H113B2Br3Cl3N19O13S6 — CID 160504203

About 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 160504203) has the molecular formula C101H113B2Br3Cl3N19O13S6 and a molecular weight of 2361.23 g/mol. Its IUPAC name is 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• PubChem CID: 160504203
• Molecular Formula: C101H113B2Br3Cl3N19O13S6
• Molecular Weight: 2361.23 g/mol
• Exact Mass: 2355.39
• IUPAC Name: 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• SMILES: Brc1csc2c(-c3ccc4c(c3)C=NC4)nc(N3CCOCC3)nc12.C1CCOCC1.CC.CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.CC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.CS(=O)(=O)N1CCN(Cc2csc3c(-c4ccc5c(c4)C=NC5)nc(N4CCOCC4)nc23)CC1.CS(=O)(=O)O.Clc1nc(-c2ccc3c(c2)C=NC3)c2scc(Br)c2n1.Clc1nc(Cl)c2scc(Br)c2n1
• InChI: InChI=1S/C24H28N6O3S2.C18H25BN2O3.C18H15BrN4OS.C14H7BrClN3S.C13H17BN2O2.C6HBrCl2N2S.C5H10O.C2H6.CH4O3S/c1-35(31,32)30-6-4-28(5-7-30)15-20-16-34-23-21(17-2-3-18-13-25-14-19(18)12-17)26-24(27-22(20)23)29-8-10-33-11-9-29;1-17(2)18(3,4)24-19(23-17)14-8-9-15-13(11-14)12-20-21(15)16-7-5-6-10-22-16;19-14-10-25-17-15(11-1-2-12-8-20-9-13(12)7-11)21-18(22-16(14)17)23-3-5-24-6-4-23;15-10-6-20-13-11(18-14(16)19-12(10)13)7-1-2-8-4-17-5-9(8)3-7;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;7-2-1-12-4-3(2)10-6(9)11-5(4)8;1-2-4-6-5-3-1;1-2;1-5(2,3)4/h2-3,12,14,16H,4-11,13,15H2,1H3;8-9,11-12,16H,5-7,10H2,1-4H3;1-2,7,9-10H,3-6,8H2;1-3,5-6H,4H2;5-8H,1-4H3,(H,15,16);1H;1-5H2;1-2H3;1H3,(H,2,3,4)
• InChIKey: NCMBLHVUMPUSEZ-UHFFFAOYSA-N
• XLogP: 21.18
• TPSA: 362.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 11
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2361.23
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The IUPAC name of 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 160504203) is 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

What is the SMILES notation for 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The canonical SMILES for 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is Brc1csc2c(-c3ccc4c(c3)C=NC4)nc(N3CCOCC3)nc12.C1CCOCC1.CC.CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.CC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.CS(=O)(=O)N1CCN(Cc2csc3c(-c4ccc5c(c4)C=NC5)nc(N4CCOCC4)nc23)CC1.CS(=O)(=O)O.Clc1nc(-c2ccc3c(c2)C=NC3)c2scc(Br)c2n1.Clc1nc(Cl)c2scc(Br)c2n1.

What is the InChIKey of 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The InChIKey is NCMBLHVUMPUSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S2.C18H25BN2O3.C18H15BrN4OS.C14H7BrClN3S.C13H17BN2O2.C6HBrCl2N2S.C5H10O.C2H6.CH4O3S/c1-35(31,32)30-6-4-28(5-7-30)15-20-16-34-23-21(17-2-3-18-13-25-14-19(18)12-17)26-24(27-22(20)23)29-8-10-33-11-9-29;1-17(2)18(3,4)24-19(23-17)14-8-9-15-13(11-14)12-20-21(15)16-7-5-6-10-22-16;19-14-10-25-17-15(11-1-2-12-8-20-9-13(12)7-11)21-18(22-16(14)17)23-3-5-24-6-4-23;15-10-6-20-13-11(18-14(16)19-12(10)13)7-1-2-8-4-17-5-9(8)3-7;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;7-2-1-12-4-3(2)10-6(9)11-5(4)8;1-2-4-6-5-3-1;1-2;1-5(2,3)4/h2-3,12,14,16H,4-11,13,15H2,1H3;8-9,11-12,16H,5-7,10H2,1-4H3;1-2,7,9-10H,3-6,8H2;1-3,5-6H,4H2;5-8H,1-4H3,(H,15,16);1H;1-5H2;1-2H3;1H3,(H,2,3,4).

What are the key properties of 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 2361.23 g/mol, XLogP of 21.18, 11 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-chloro-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;4-[7-bromo-4-(1H-isoindol-5-yl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethane;4-[4-(1H-isoindol-5-yl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;methanesulfonic acid;oxane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 160504203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).