tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H32N4O6S — CID 139374312

About tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139374312) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 139374312
• Molecular Formula: C31H32N4O6S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.20
• IUPAC Name: tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1cc(COc2cccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C31H32N4O6S/c1-31(2,3)41-30(36)34-11-9-19(10-12-34)20-7-6-8-22(13-20)39-18-21-14-23(37-4)15-26-24(21)16-27(40-26)25-17-35-28(32-25)42-29(33-35)38-5/h6-9,13-17H,10-12,18H2,1-5H3
• InChIKey: FSQUYBPGWQTYQD-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 100.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139374312) is tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(COc2cccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

What is the InChIKey of tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is FSQUYBPGWQTYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-31(2,3)41-30(36)34-11-9-19(10-12-34)20-7-6-8-22(13-20)39-18-21-14-23(37-4)15-26-24(21)16-27(40-26)25-17-35-28(32-25)42-29(33-35)38-5/h6-9,13-17H,10-12,18H2,1-5H3.

What are the key properties of tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 588.69 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139374312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).