2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate

C74H103BBr2N4O19S5 — CID 159247689

About 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate

2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate (PubChem CID 159247689) has the molecular formula C74H103BBr2N4O19S5 and a molecular weight of 1683.60 g/mol. Its IUPAC name is 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate.

Molecular Properties

• Compound Name: 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate
• PubChem CID: 159247689
• Molecular Formula: C74H103BBr2N4O19S5
• Molecular Weight: 1683.60 g/mol
• Exact Mass: 1680.43
• IUPAC Name: 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2sccc2CO)CC1.COC(=O)c1ccsc1Br.COC(=O)c1ccsc1C1=CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1ccsc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)c1ccsc1Br
• InChI: InChI=1S/C16H28BNO4.C16H23NO4S.C16H21NO4S.C15H23NO3S.C6H5BrO2S.C5H3BrO2S/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;2*1-16(2,3)21-15(19)17-8-5-11(6-9-17)13-12(7-10-22-13)14(18)20-4;1-15(2,3)19-14(18)16-7-4-11(5-8-16)13-12(10-17)6-9-20-13;1-9-6(8)4-2-3-10-5(4)7;6-4-3(5(7)8)1-2-9-4/h8H,9-11H2,1-7H3;7,10-11H,5-6,8-9H2,1-4H3;5,7,10H,6,8-9H2,1-4H3;6,9,11,17H,4-5,7-8,10H2,1-3H3;2-3H,1H3;1-2H,(H,7,8)
• InChIKey: KUWSCFJDJFTTEF-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 273.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.60
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate?

The IUPAC name of 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate (CID 159247689) is 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate.

What is the SMILES notation for 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate?

The canonical SMILES for 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2sccc2CO)CC1.COC(=O)c1ccsc1Br.COC(=O)c1ccsc1C1=CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1ccsc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)c1ccsc1Br.

What is the InChIKey of 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate?

The InChIKey is KUWSCFJDJFTTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO4.C16H23NO4S.C16H21NO4S.C15H23NO3S.C6H5BrO2S.C5H3BrO2S/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;2*1-16(2,3)21-15(19)17-8-5-11(6-9-17)13-12(7-10-22-13)14(18)20-4;1-15(2,3)19-14(18)16-7-4-11(5-8-16)13-12(10-17)6-9-20-13;1-9-6(8)4-2-3-10-5(4)7;6-4-3(5(7)8)1-2-9-4/h8H,9-11H2,1-7H3;7,10-11H,5-6,8-9H2,1-4H3;5,7,10H,6,8-9H2,1-4H3;6,9,11,17H,4-5,7-8,10H2,1-3H3;2-3H,1H3;1-2H,(H,7,8).

What are the key properties of 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate?

2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate has a molecular weight of 1683.60 g/mol, XLogP of 18.25, 9 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate is sourced from PubChem (CID 159247689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).