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

C27H22N4O5S — CID 118068693

IUPAC2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(OCc3cccnc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C27H22N4O5S/c1-32-20-10-23(35-15-17-5-3-7-19(9-17)34-16-18-6-4-8-28-13-18)21-12-25(36-24(21)11-20)22-14-31-26(29-22)37-27(30-31)33-2/h3-14H,15-16H2,1-2H3
InChIKeyDCEGXQNBIBSCRN-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.77
Rot. Bonds9

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

2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118068693) has the molecular formula C27H22N4O5S and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118068693
Molecular FormulaC27H22N4O5S
Molecular Weight514.56 g/mol
Exact Mass514.13
IUPAC Name2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cccc(OCc3cccnc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C27H22N4O5S/c1-32-20-10-23(35-15-17-5-3-7-19(9-17)34-16-18-6-4-8-28-13-18)21-12-25(36-24(21)11-20)22-14-31-26(29-22)37-27(30-31)33-2/h3-14H,15-16H2,1-2H3
InChIKeyDCEGXQNBIBSCRN-UHFFFAOYSA-N
XLogP5.77
TPSA93.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)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-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 118068693) is 2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)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-(pyridin-3-ylmethoxy)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-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2cccc(OCc3cccnc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is DCEGXQNBIBSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S/c1-32-20-10-23(35-15-17-5-3-7-19(9-17)34-16-18-6-4-8-28-13-18)21-12-25(36-24(21)11-20)22-14-31-26(29-22)37-27(30-31)33-2/h3-14H,15-16H2,1-2H3.
What are the key properties of 2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 514.56 g/mol, XLogP of 5.77, 9 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-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118068693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).