bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole

C61H54N2O10S — CID 158619349

IUPACbis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole
SMILESO=c1oc2ccccc2o1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H10O.C8H9N.C8H8O.C8H6O.C7H5NS.C7H4O3.2C7H6O2/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8-7-9-5-3-1-2-4-6(5)10-7;2*1-2-4-7-6(3-1)8-5-9-7/h1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H;2*1-4H,5H2
InChIKeyHXUMGLGVQITOHW-UHFFFAOYSA-N
MW1007.17 g/mol
LogP14.23
Rot. Bonds

About bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole

bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole (PubChem CID 158619349) has the molecular formula C61H54N2O10S and a molecular weight of 1007.17 g/mol. Its IUPAC name is bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole.

Molecular Properties

Compound Namebis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole
PubChem CID158619349
Molecular FormulaC61H54N2O10S
Molecular Weight1007.17 g/mol
Exact Mass1006.35
IUPAC Namebis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole
SMILESO=c1oc2ccccc2o1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H10O.C8H9N.C8H8O.C8H6O.C7H5NS.C7H4O3.2C7H6O2/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8-7-9-5-3-1-2-4-6(5)10-7;2*1-2-4-7-6(3-1)8-5-9-7/h1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H;2*1-4H,5H2
InChIKeyHXUMGLGVQITOHW-UHFFFAOYSA-N
XLogP14.23
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.17
LogP ≤ 514.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole with MolForge

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Related Compounds

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
1,3-Benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)
CID 157052254
1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one
CID 157296571
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;1H-isoindol-2-ium
CID 157874249
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 158100204
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 158236025
1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline
CID 158340525
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one
CID 158544542
1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole
CID 158888777
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one
CID 158926008
1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline
CID 158952718

Frequently Asked Questions

What is the IUPAC name of bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole?
The IUPAC name of bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole (CID 158619349) is bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole.
What is the SMILES notation for bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole?
The canonical SMILES for bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole is O=c1oc2ccccc2o1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1.
What is the InChIKey of bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole?
The InChIKey is HXUMGLGVQITOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C8H9N.C8H8O.C8H6O.C7H5NS.C7H4O3.2C7H6O2/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8-7-9-5-3-1-2-4-6(5)10-7;2*1-2-4-7-6(3-1)8-5-9-7/h1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H;2*1-4H,5H2.
What are the key properties of bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole?
bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole has a molecular weight of 1007.17 g/mol, XLogP of 14.23, 0 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole is sourced from PubChem (CID 158619349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).