2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone

C30H25N3O5S — CID 147404282

IUPAC2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone
SMILESCOc1cc(OCc2cccc(CC(=O)c3cccc(C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C30H25N3O5S/c1-18-6-4-9-21(10-18)25(34)12-19-7-5-8-20(11-19)17-37-26-13-22(35-2)14-27-23(26)15-28(38-27)24-16-33-29(31-24)39-30(32-33)36-3/h4-11,13-16H,12,17H2,1-3H3
InChIKeyDPIZRQSSEGRSQR-UHFFFAOYSA-N
MW539.61 g/mol
LogP6.53
Rot. Bonds9

About 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone

2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone (PubChem CID 147404282) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone
PubChem CID147404282
Molecular FormulaC30H25N3O5S
Molecular Weight539.61 g/mol
Exact Mass539.15
IUPAC Name2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone
SMILESCOc1cc(OCc2cccc(CC(=O)c3cccc(C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C30H25N3O5S/c1-18-6-4-9-21(10-18)25(34)12-19-7-5-8-20(11-19)17-37-26-13-22(35-2)14-27-23(26)15-28(38-27)24-16-33-29(31-24)39-30(32-33)36-3/h4-11,13-16H,12,17H2,1-3H3
InChIKeyDPIZRQSSEGRSQR-UHFFFAOYSA-N
XLogP6.53
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone with MolForge

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Related Compounds

2-methoxy-6-[6-methoxy-4-[(3-methylphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068378
1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 146703683
1-(3,5-difluorophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 148558042
[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol
CID 155545221
1-(2-chloro-3-methylphenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 157494539
1-(2,4-difluorophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 158034378
2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone
CID 161009723
1-(2,5-difluorophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 159088120
2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(4-methyl-2-phenylpyrimidin-5-yl)ethanone
CID 149066538
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
6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 122521872
3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide
CID 122521864

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone (CID 147404282) is 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone is COc1cc(OCc2cccc(CC(=O)c3cccc(C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone?
The InChIKey is DPIZRQSSEGRSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-18-6-4-9-21(10-18)25(34)12-19-7-5-8-20(11-19)17-37-26-13-22(35-2)14-27-23(26)15-28(38-27)24-16-33-29(31-24)39-30(32-33)36-3/h4-11,13-16H,12,17H2,1-3H3.
What are the key properties of 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone?
2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone has a molecular weight of 539.61 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 147404282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).