2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole

C26H26N4O5S — CID 139293044

About 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole

2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 139293044) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
• PubChem CID: 139293044
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
• SMILES: COc1ccc(N2CC[C@@H](COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)C2)cc1
• InChI: InChI=1S/C26H26N4O5S/c1-31-18-6-4-17(5-7-18)29-9-8-16(13-29)15-34-22-10-19(32-2)11-23-20(22)12-24(35-23)21-14-30-25(27-21)36-26(28-30)33-3/h4-7,10-12,14,16H,8-9,13,15H2,1-3H3/t16-/m1/s1
• InChIKey: LPIWAASIKJSWIZ-MRXNPFEDSA-N
• XLogP: 5.14
• TPSA: 83.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?

The IUPAC name of 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 139293044) is 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

What is the SMILES notation for 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?

The canonical SMILES for 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1ccc(N2CC[C@@H](COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)C2)cc1.

What is the InChIKey of 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?

The InChIKey is LPIWAASIKJSWIZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-31-18-6-4-17(5-7-18)29-9-8-16(13-29)15-34-22-10-19(32-2)11-23-20(22)12-24(35-23)21-14-30-25(27-21)36-26(28-30)33-3/h4-7,10-12,14,16H,8-9,13,15H2,1-3H3/t16-/m1/s1.

What are the key properties of 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?

2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 506.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 139293044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).