bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene

C78H119N7O11S3 — CID 158735786

IUPACbis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene
SMILESCC1CC(=O)N(C)C1.CC1CC(=O)N(C)C1.CC1CC(=O)N(C)C1=O.CC1CC(=O)N(C)C1=O.CC1CCN(C)C1=O.CC1CCN(C)C1=O.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccn(C)c1.Cc1coc(C)c1.Cc1coc(C)c1.Cc1csc(C)c1.Cc1csc(C)c1
InChIInChI=1S/2C6H9NO2.4C6H11NO.C6H9N.3C6H8O.3C6H8S/c2*1-4-3-5(8)7(2)6(4)9;2*1-5-3-6(8)7(2)4-5;2*1-5-3-4-7(2)6(5)8;1-6-3-4-7(2)5-6;2*1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;2*1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h2*4H,3H2,1-2H3;4*5H,3-4H2,1-2H3;3-5H,1-2H3;6*3-4H,1-2H3
InChIKeyILQVAFNMVVYVFK-UHFFFAOYSA-N
MW1427.05 g/mol
LogP16.08
Rot. Bonds

About bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene

bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene (PubChem CID 158735786) has the molecular formula C78H119N7O11S3 and a molecular weight of 1427.05 g/mol. Its IUPAC name is bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene.

Molecular Properties

Compound Namebis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene
PubChem CID158735786
Molecular FormulaC78H119N7O11S3
Molecular Weight1427.05 g/mol
Exact Mass1425.81
IUPAC Namebis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene
SMILESCC1CC(=O)N(C)C1.CC1CC(=O)N(C)C1.CC1CC(=O)N(C)C1=O.CC1CC(=O)N(C)C1=O.CC1CCN(C)C1=O.CC1CCN(C)C1=O.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccn(C)c1.Cc1coc(C)c1.Cc1coc(C)c1.Cc1csc(C)c1.Cc1csc(C)c1
InChIInChI=1S/2C6H9NO2.4C6H11NO.C6H9N.3C6H8O.3C6H8S/c2*1-4-3-5(8)7(2)6(4)9;2*1-5-3-6(8)7(2)4-5;2*1-5-3-4-7(2)6(5)8;1-6-3-4-7(2)5-6;2*1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;2*1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h2*4H,3H2,1-2H3;4*5H,3-4H2,1-2H3;3-5H,1-2H3;6*3-4H,1-2H3
InChIKeyILQVAFNMVVYVFK-UHFFFAOYSA-N
XLogP16.08
TPSA200.35 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.05
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene with MolForge

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Related Compounds

[3-[(E)-2-(furan-2-yl)ethenyl]-2-methylpyrrol-1-yl]-thiophen-2-ylmethanone
CID 143924423
Furan;1-methylpyrrole;2-pentylfuran;2-pentylthiophene;thiophene;triethyl(furan-2-yl)silane;triethyl-(1-methylpyrrol-2-yl)silane;triethyl-(5-pentylfuran-2-yl)silane;triethyl-(5-pentylthiophen-2-yl)silane;triethyl(thiophen-2-yl)silane
CID 157334254
bis(2,3-di(propan-2-yl)furan);3,4-di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)-1H-pyrrole);bis(2,3-di(propan-2-yl)thiophene);3,4-di(propan-2-yl)thiophene;ethane
CID 157371707
1,2-Dimethylpyrrole;1,3-dimethylpyrrole;ethane;bis(2-methylfuran);bis(3-methyl-1,2-oxazole);bis(4-methyl-1,2-oxazole);5-methyl-1,2-oxazole;tris(2-methylthiophene)
CID 157465996
Bis(2,4-dimethylfuran);2,5-dimethylfuran;2,3-dimethylthiophene;bis(2,4-dimethylthiophene);2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene;3-methylthiophene
CID 157497014
2,3-Dimethylfuran;1,2-dimethylpyrrole;2,3-dimethylthiophene;methane;1,2,3-trimethylpyrrole
CID 157530430
Ethane;methane;1-methylcyclopenta-1,3-diene;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;3-methylfuran;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;1-methylpyrrole;2-methylthiophene;3-methylthiophene
CID 157838066
bis(2,3-dimethylfuran);2,4-dimethylfuran;2,5-dimethylfuran;3,4-dimethylfuran;bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);3,4-dimethylthiophene
CID 157852963
2,5-Dimethylfuran;2,3-dimethylthiophene;2,5-dimethylthiophene;2-methylfuran;3-methylfuran;1-methylpyrrole;2-methylthiophene
CID 158101724
Ethane;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158257180
Ethane;1-methylcyclopenta-1,3-diene;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;3-methylfuran;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 158270647
2-methylfuran;3-methylfuran;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene
CID 158400531

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene?
The IUPAC name of bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene (CID 158735786) is bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene.
What is the SMILES notation for bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene?
The canonical SMILES for bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene is CC1CC(=O)N(C)C1.CC1CC(=O)N(C)C1.CC1CC(=O)N(C)C1=O.CC1CC(=O)N(C)C1=O.CC1CCN(C)C1=O.CC1CCN(C)C1=O.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccn(C)c1.Cc1coc(C)c1.Cc1coc(C)c1.Cc1csc(C)c1.Cc1csc(C)c1.
What is the InChIKey of bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene?
The InChIKey is ILQVAFNMVVYVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9NO2.4C6H11NO.C6H9N.3C6H8O.3C6H8S/c2*1-4-3-5(8)7(2)6(4)9;2*1-5-3-6(8)7(2)4-5;2*1-5-3-4-7(2)6(5)8;1-6-3-4-7(2)5-6;2*1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;2*1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h2*4H,3H2,1-2H3;4*5H,3-4H2,1-2H3;3-5H,1-2H3;6*3-4H,1-2H3.
What are the key properties of bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene?
bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene has a molecular weight of 1427.05 g/mol, XLogP of 16.08, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylfuran);2,5-dimethylfuran;1,3-dimethylpyrrole;bis(1,3-dimethylpyrrolidine-2,5-dione);bis(1,3-dimethylpyrrolidin-2-one);bis(1,4-dimethylpyrrolidin-2-one);bis(2,4-dimethylthiophene);2,5-dimethylthiophene is sourced from PubChem (CID 158735786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).