6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride

C111H122B3Br2Cl3N16O18S6 — CID 160527588

About 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride

6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride (PubChem CID 160527588) has the molecular formula C111H122B3Br2Cl3N16O18S6 and a molecular weight of 2459.30 g/mol. Its IUPAC name is 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride.

Molecular Properties

• Compound Name: 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride
• PubChem CID: 160527588
• Molecular Formula: C111H122B3Br2Cl3N16O18S6
• Molecular Weight: 2459.30 g/mol
• Exact Mass: 2454.52
• IUPAC Name: 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride
• SMILES: C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.COC(=O)c1cc2ccc(Br)cc2s1.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.NC1CCOC1.O=C(NC1CCOC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2s1.O=C(O)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2s1.O=C(O)c1cc2ccc(Br)cc2s1.O=S(Cl)Cl
• InChI: InChI=1S/C24H20N6O2S.C20H13N5O2S.C16H19BO4S.C12H24B2O4.C12H9ClN4.C10H7BrO2S.C9H5BrO2S.C4H9NO.4CH4.Cl2OS/c31-24(28-18-6-8-32-13-18)21-10-14-1-2-15(11-20(14)33-21)23-25-7-5-22(29-23)27-17-3-4-19-16(9-17)12-26-30-19;26-20(27)17-8-11-1-2-12(9-16(11)28-17)19-21-6-5-18(24-19)23-14-3-4-15-13(7-14)10-22-25-15;1-15(2)16(3,4)21-17(20-15)11-7-6-10-8-13(14(18)19-5)22-12(10)9-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;1-13-10(12)9-4-6-2-3-7(11)5-8(6)14-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;5-4-1-2-6-3-4;;;;;1-4(2)3/h1-5,7,9-12,18H,6,8,13H2,(H,26,30)(H,28,31)(H,25,27,29);1-10H,(H,22,25)(H,26,27)(H,21,23,24);6-9H,1-5H3;1-8H3;1-5,7H,6H2,(H,15,16,17);2-5H,1H3;1-4H,(H,11,12);4H,1-3,5H2;4*1H4
• InChIKey: QVCOIXXFTQNJHH-UHFFFAOYSA-N
• XLogP: 27.35
• TPSA: 456.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2459.30
LogP ≤ 5	27.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride?

The IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride (CID 160527588) is 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride.

What is the SMILES notation for 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride?

The canonical SMILES for 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride is C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.COC(=O)c1cc2ccc(Br)cc2s1.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.NC1CCOC1.O=C(NC1CCOC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2s1.O=C(O)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2s1.O=C(O)c1cc2ccc(Br)cc2s1.O=S(Cl)Cl.

What is the InChIKey of 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride?

The InChIKey is QVCOIXXFTQNJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S.C20H13N5O2S.C16H19BO4S.C12H24B2O4.C12H9ClN4.C10H7BrO2S.C9H5BrO2S.C4H9NO.4CH4.Cl2OS/c31-24(28-18-6-8-32-13-18)21-10-14-1-2-15(11-20(14)33-21)23-25-7-5-22(29-23)27-17-3-4-19-16(9-17)12-26-30-19;26-20(27)17-8-11-1-2-12(9-16(11)28-17)19-21-6-5-18(24-19)23-14-3-4-15-13(7-14)10-22-25-15;1-15(2)16(3,4)21-17(20-15)11-7-6-10-8-13(14(18)19-5)22-12(10)9-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;1-13-10(12)9-4-6-2-3-7(11)5-8(6)14-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;5-4-1-2-6-3-4;;;;;1-4(2)3/h1-5,7,9-12,18H,6,8,13H2,(H,26,30)(H,28,31)(H,25,27,29);1-10H,(H,22,25)(H,26,27)(H,21,23,24);6-9H,1-5H3;1-8H3;1-5,7H,6H2,(H,15,16,17);2-5H,1H3;1-4H,(H,11,12);4H,1-3,5H2;4*1H4;.

What are the key properties of 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride?

6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride has a molecular weight of 2459.30 g/mol, XLogP of 27.35, 16 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-benzothiophene-2-carboxylic acid;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxylic acid;6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(oxolan-3-yl)-1-benzothiophene-2-carboxamide;methane;methyl 6-bromo-1-benzothiophene-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate;oxolan-3-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride is sourced from PubChem (CID 160527588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).