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

C28H23N3O5S — CID 155544936

IUPAC2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2ccccc2OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C28H23N3O5S/c1-32-20-12-24(35-17-19-10-6-7-11-23(19)34-16-18-8-4-3-5-9-18)21-14-26(36-25(21)13-20)22-15-31-27(29-22)37-28(30-31)33-2/h3-15H,16-17H2,1-2H3
InChIKeyBKEBBYLRQCHBCU-UHFFFAOYSA-N
MW513.58 g/mol
LogP6.38
Rot. Bonds9

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

2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 155544936) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID155544936
Molecular FormulaC28H23N3O5S
Molecular Weight513.58 g/mol
Exact Mass513.14
IUPAC Name2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2ccccc2OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C28H23N3O5S/c1-32-20-12-24(35-17-19-10-6-7-11-23(19)34-16-18-8-4-3-5-9-18)21-14-26(36-25(21)13-20)22-15-31-27(29-22)37-28(30-31)33-2/h3-15H,16-17H2,1-2H3
InChIKeyBKEBBYLRQCHBCU-UHFFFAOYSA-N
XLogP6.38
TPSA80.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 155544936) is 2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)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-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2ccccc2OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is BKEBBYLRQCHBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S/c1-32-20-12-24(35-17-19-10-6-7-11-23(19)34-16-18-8-4-3-5-9-18)21-14-26(36-25(21)13-20)22-15-31-27(29-22)37-28(30-31)33-2/h3-15H,16-17H2,1-2H3.
What are the key properties of 2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 513.58 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 155544936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).