3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C66H95BBr3N3O8S5 — CID 161398262

About 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161398262) has the molecular formula C66H95BBr3N3O8S5 and a molecular weight of 1469.36 g/mol. Its IUPAC name is 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 161398262
• Molecular Formula: C66H95BBr3N3O8S5
• Molecular Weight: 1469.36 g/mol
• Exact Mass: 1465.34
• IUPAC Name: 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1ccsc1.CC1(C)OB(C2=CCCCC2)OC1(C)C.Cc1sc(Br)cc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1sccc1Br.Cc1sccc1C1=CCN(C(=O)OC(C)(C)C)CC1.Cc1sccc1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C15H22BrNO2S.C15H23NO2S.C15H21NO2S.C12H21BO2.C5H5BrS.C4H3BrS/c1-10-12(9-13(16)20-10)11-5-7-17(8-6-11)14(18)19-15(2,3)4;2*1-11-13(7-10-19-11)12-5-8-16(9-6-12)14(17)18-15(2,3)4;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;1-4-5(6)2-3-7-4;5-4-1-2-6-3-4/h9,11H,5-8H2,1-4H3;7,10,12H,5-6,8-9H2,1-4H3;5,7,10H,6,8-9H2,1-4H3;8H,5-7,9H2,1-4H3;2-3H,1H3;1-3H
• InChIKey: VTWUCHNXIBQUNB-UHFFFAOYSA-N
• XLogP: 21.63
• TPSA: 107.08 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.36
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161398262) is 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1ccsc1.CC1(C)OB(C2=CCCCC2)OC1(C)C.Cc1sc(Br)cc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1sccc1Br.Cc1sccc1C1=CCN(C(=O)OC(C)(C)C)CC1.Cc1sccc1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is VTWUCHNXIBQUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S.C15H23NO2S.C15H21NO2S.C12H21BO2.C5H5BrS.C4H3BrS/c1-10-12(9-13(16)20-10)11-5-7-17(8-6-11)14(18)19-15(2,3)4;2*1-11-13(7-10-19-11)12-5-8-16(9-6-12)14(17)18-15(2,3)4;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;1-4-5(6)2-3-7-4;5-4-1-2-6-3-4/h9,11H,5-8H2,1-4H3;7,10,12H,5-6,8-9H2,1-4H3;5,7,10H,6,8-9H2,1-4H3;8H,5-7,9H2,1-4H3;2-3H,1H3;1-3H.

What are the key properties of 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1469.36 g/mol, XLogP of 21.63, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-methylthiophene;3-bromothiophene;tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161398262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).