1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one

C64H75N3O6S2 — CID 161294536

IUPAC1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one
SMILESC.C.C.C.C.C.C.C.O=c1cc[nH]c2ccccc12.O=c1ccc2ccccc2o1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H7NO.C9H6O2.C8H7N.C8H6O.C8H6S.C7H5NS.C7H6O2.8CH4/c11-9-5-6-10-8-4-2-1-3-7(8)9;10-9-6-5-7-3-1-2-4-8(7)11-9;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;;;;;;;;/h1-6H,(H,10,11);1-6H;1-6,9H;2*1-6H;1-5H;1-4H,5H2;8*1H4
InChIKeyVGUJQHNDHVKXSX-UHFFFAOYSA-N
MW1046.45 g/mol
LogP19.62
Rot. Bonds

About 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one (PubChem CID 161294536) has the molecular formula C64H75N3O6S2 and a molecular weight of 1046.45 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one.

Molecular Properties

Compound Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one
PubChem CID161294536
Molecular FormulaC64H75N3O6S2
Molecular Weight1046.45 g/mol
Exact Mass1045.51
IUPAC Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one
SMILESC.C.C.C.C.C.C.C.O=c1cc[nH]c2ccccc12.O=c1ccc2ccccc2o1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H7NO.C9H6O2.C8H7N.C8H6O.C8H6S.C7H5NS.C7H6O2.8CH4/c11-9-5-6-10-8-4-2-1-3-7(8)9;10-9-6-5-7-3-1-2-4-8(7)11-9;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;;;;;;;;/h1-6H,(H,10,11);1-6H;1-6,9H;2*1-6H;1-5H;1-4H,5H2;8*1H4
InChIKeyVGUJQHNDHVKXSX-UHFFFAOYSA-N
XLogP19.62
TPSA123.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.45
LogP ≤ 519.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one?
The IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one (CID 161294536) is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one.
What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one?
The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one is C.C.C.C.C.C.C.C.O=c1cc[nH]c2ccccc12.O=c1ccc2ccccc2o1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one?
The InChIKey is VGUJQHNDHVKXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C9H6O2.C8H7N.C8H6O.C8H6S.C7H5NS.C7H6O2.8CH4/c11-9-5-6-10-8-4-2-1-3-7(8)9;10-9-6-5-7-3-1-2-4-8(7)11-9;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;;;;;;;;/h1-6H,(H,10,11);1-6H;1-6,9H;2*1-6H;1-5H;1-4H,5H2;8*1H4.
What are the key properties of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one?
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one has a molecular weight of 1046.45 g/mol, XLogP of 19.62, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one is sourced from PubChem (CID 161294536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).