ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one

C89H116N4O7S2 — CID 157294284

IUPACethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CN1C(=O)Cc2ccccc21.CN1C(=O)c2ccccc2C1=O.CN1CCc2ccccc2C1=O.CN1Cc2ccccc2C1=O.Cc1cc2ccccc2o1.Cc1cc2ccccc2s1.Cc1coc2ccccc12.Cc1csc2ccccc12
InChIInChI=1S/C10H11NO.C9H7NO2.2C9H9NO.2C9H8O.2C9H8S.8C2H6/c1-11-7-6-8-4-2-3-5-9(8)10(11)12;1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-10-6-7-4-2-3-5-8(7)9(10)11;1-10-8-5-3-2-4-7(8)6-9(10)11;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;8*1-2/h2-5H,6-7H2,1H3;2-5H,1H3;2*2-5H,6H2,1H3;4*2-6H,1H3;8*1-2H3
InChIKeyBBDVYUVORFYQNM-UHFFFAOYSA-N
MW1418.06 g/mol
LogP24.82
Rot. Bonds

About ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one

ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one (PubChem CID 157294284) has the molecular formula C89H116N4O7S2 and a molecular weight of 1418.06 g/mol. Its IUPAC name is ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Nameethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one
PubChem CID157294284
Molecular FormulaC89H116N4O7S2
Molecular Weight1418.06 g/mol
Exact Mass1416.83
IUPAC Nameethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CN1C(=O)Cc2ccccc21.CN1C(=O)c2ccccc2C1=O.CN1CCc2ccccc2C1=O.CN1Cc2ccccc2C1=O.Cc1cc2ccccc2o1.Cc1cc2ccccc2s1.Cc1coc2ccccc12.Cc1csc2ccccc12
InChIInChI=1S/C10H11NO.C9H7NO2.2C9H9NO.2C9H8O.2C9H8S.8C2H6/c1-11-7-6-8-4-2-3-5-9(8)10(11)12;1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-10-6-7-4-2-3-5-8(7)9(10)11;1-10-8-5-3-2-4-7(8)6-9(10)11;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;8*1-2/h2-5H,6-7H2,1H3;2-5H,1H3;2*2-5H,6H2,1H3;4*2-6H,1H3;8*1-2H3
InChIKeyBBDVYUVORFYQNM-UHFFFAOYSA-N
XLogP24.82
TPSA124.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001418.06
LogP ≤ 524.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one?
The IUPAC name of ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one (CID 157294284) is ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one.
What is the SMILES notation for ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one?
The canonical SMILES for ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one is CC.CC.CC.CC.CC.CC.CC.CC.CN1C(=O)Cc2ccccc21.CN1C(=O)c2ccccc2C1=O.CN1CCc2ccccc2C1=O.CN1Cc2ccccc2C1=O.Cc1cc2ccccc2o1.Cc1cc2ccccc2s1.Cc1coc2ccccc12.Cc1csc2ccccc12.
What is the InChIKey of ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one?
The InChIKey is BBDVYUVORFYQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C9H7NO2.2C9H9NO.2C9H8O.2C9H8S.8C2H6/c1-11-7-6-8-4-2-3-5-9(8)10(11)12;1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-10-6-7-4-2-3-5-8(7)9(10)11;1-10-8-5-3-2-4-7(8)6-9(10)11;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;8*1-2/h2-5H,6-7H2,1H3;2-5H,1H3;2*2-5H,6H2,1H3;4*2-6H,1H3;8*1-2H3.
What are the key properties of ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one?
ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one has a molecular weight of 1418.06 g/mol, XLogP of 24.82, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 157294284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).