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

C27H22N4O4S — CID 118042410

IUPAC2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(-c3ccc(C)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C27H22N4O4S/c1-16-7-8-19(13-28-16)18-6-4-5-17(9-18)15-34-23-10-20(32-2)11-24-21(23)12-25(35-24)22-14-31-26(29-22)36-27(30-31)33-3/h4-14H,15H2,1-3H3
InChIKeyONWDSAOCKBNJSV-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.17
Rot. Bonds7

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

2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118042410) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118042410
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC Name2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(-c3ccc(C)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C27H22N4O4S/c1-16-7-8-19(13-28-16)18-6-4-5-17(9-18)15-34-23-10-20(32-2)11-24-21(23)12-25(35-24)22-14-31-26(29-22)36-27(30-31)33-3/h4-14H,15H2,1-3H3
InChIKeyONWDSAOCKBNJSV-UHFFFAOYSA-N
XLogP6.17
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.17
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-[[3-(6-methyl-3-pyridinyl)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-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 118042410) is 2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)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-(6-methyl-3-pyridinyl)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-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2cccc(-c3ccc(C)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is ONWDSAOCKBNJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-16-7-8-19(13-28-16)18-6-4-5-17(9-18)15-34-23-10-20(32-2)11-24-21(23)12-25(35-24)22-14-31-26(29-22)36-27(30-31)33-3/h4-14H,15H2,1-3H3.
What are the key properties of 2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
2-methoxy-6-[6-methoxy-4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 498.56 g/mol, XLogP of 6.17, 7 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-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118042410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).