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

C29H25N3O4S — CID 155515625

IUPAC2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(CCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C29H25N3O4S/c1-33-22-14-25(35-18-21-10-6-9-20(13-21)12-11-19-7-4-3-5-8-19)23-16-27(36-26(23)15-22)24-17-32-28(30-24)37-29(31-32)34-2/h3-10,13-17H,11-12,18H2,1-2H3
InChIKeyGCTMAXHWISBRJX-UHFFFAOYSA-N
MW511.60 g/mol
LogP6.59
Rot. Bonds9

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

2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 155515625) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID155515625
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(CCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C29H25N3O4S/c1-33-22-14-25(35-18-21-10-6-9-20(13-21)12-11-19-7-4-3-5-8-19)23-16-27(36-26(23)15-22)24-17-32-28(30-24)37-29(31-32)34-2/h3-10,13-17H,11-12,18H2,1-2H3
InChIKeyGCTMAXHWISBRJX-UHFFFAOYSA-N
XLogP6.59
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 155515625) is 2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]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-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2cccc(CCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is GCTMAXHWISBRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-33-22-14-25(35-18-21-10-6-9-20(13-21)12-11-19-7-4-3-5-8-19)23-16-27(36-26(23)15-22)24-17-32-28(30-24)37-29(31-32)34-2/h3-10,13-17H,11-12,18H2,1-2H3.
What are the key properties of 2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 511.60 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 155515625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).