tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate

C23H31BrN2O6S — CID 155463891

About tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate

tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate (PubChem CID 155463891) has the molecular formula C23H31BrN2O6S and a molecular weight of 543.48 g/mol. Its IUPAC name is tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 155463891
• Molecular Formula: C23H31BrN2O6S
• Molecular Weight: 543.48 g/mol
• Exact Mass: 542.11
• IUPAC Name: tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1csc2c(Br)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C23H31BrN2O6S/c1-21(2,3)30-18(27)14-12-33-17-15(24)10-13(25-16(14)17)11-26(19(28)31-22(4,5)6)20(29)32-23(7,8)9/h10,12H,11H2,1-9H3
• InChIKey: AYCYDBLQIYCKDF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 95.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate (CID 155463891) is tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1csc2c(Br)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc12.

What is the InChIKey of tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate?

The InChIKey is AYCYDBLQIYCKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O6S/c1-21(2,3)30-18(27)14-12-33-17-15(24)10-13(25-16(14)17)11-26(19(28)31-22(4,5)6)20(29)32-23(7,8)9/h10,12H,11H2,1-9H3.

What are the key properties of tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate?

tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 543.48 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 155463891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).