4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C54H68BBrN12O8S4 — CID 162103817

IUPAC4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.CS(=O)(=O)N1CCN(Cc2cc3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CS(=O)(=O)N1CCN(Cc2cc3cc(Br)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H28N6O3S2.C17H23BrN4O3S2.C13H17BN2O2/c1-35(31,32)30-7-5-28(6-8-30)16-18-13-17-14-22(19-3-2-4-21-20(19)15-25-27-21)26-24(23(17)34-18)29-9-11-33-12-10-29;1-27(23,24)22-4-2-20(3-5-22)12-14-10-13-11-15(18)19-17(16(13)26-14)21-6-8-25-9-7-21;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11/h2-4,13-15H,5-12,16H2,1H3,(H,25,27);10-11H,2-9,12H2,1H3;5-8H,1-4H3,(H,15,16)
InChIKeyZFFXUBORKMLSPL-UHFFFAOYSA-N
MW1232.20 g/mol
LogP6.59
Rot. Bonds10

About 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 162103817) has the molecular formula C54H68BBrN12O8S4 and a molecular weight of 1232.20 g/mol. Its IUPAC name is 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Name4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID162103817
Molecular FormulaC54H68BBrN12O8S4
Molecular Weight1232.20 g/mol
Exact Mass1230.34
IUPAC Name4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.CS(=O)(=O)N1CCN(Cc2cc3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CS(=O)(=O)N1CCN(Cc2cc3cc(Br)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H28N6O3S2.C17H23BrN4O3S2.C13H17BN2O2/c1-35(31,32)30-7-5-28(6-8-30)16-18-13-17-14-22(19-3-2-4-21-20(19)15-25-27-21)26-24(23(17)34-18)29-9-11-33-12-10-29;1-27(23,24)22-4-2-20(3-5-22)12-14-10-13-11-15(18)19-17(16(13)26-14)21-6-8-25-9-7-21;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11/h2-4,13-15H,5-12,16H2,1H3,(H,25,27);10-11H,2-9,12H2,1H3;5-8H,1-4H3,(H,15,16)
InChIKeyZFFXUBORKMLSPL-UHFFFAOYSA-N
XLogP6.59
TPSA207.78 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.20
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 162103817) is 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.CS(=O)(=O)N1CCN(Cc2cc3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CS(=O)(=O)N1CCN(Cc2cc3cc(Br)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is ZFFXUBORKMLSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S2.C17H23BrN4O3S2.C13H17BN2O2/c1-35(31,32)30-7-5-28(6-8-30)16-18-13-17-14-22(19-3-2-4-21-20(19)15-25-27-21)26-24(23(17)34-18)29-9-11-33-12-10-29;1-27(23,24)22-4-2-20(3-5-22)12-14-10-13-11-15(18)19-17(16(13)26-14)21-6-8-25-9-7-21;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11/h2-4,13-15H,5-12,16H2,1H3,(H,25,27);10-11H,2-9,12H2,1H3;5-8H,1-4H3,(H,15,16).
What are the key properties of 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 1232.20 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 162103817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).