1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene

C92H78N6O11S3 — CID 158232979

IUPAC1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene
SMILESC1=Cc2ccccc2OC1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cocc2c1.c1ccc2nonc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H10O.C9H8O.C9H10O.C8H8O2.2C8H6O.C8H6S.C7H5NO.C7H5NS.C7H6O2.C6H4N2O.C6H4N2S/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5(3-1)7-9-8-6/h1-2,4,6H,3,5,7H2;1-6H,7H2;1-4H,5-7H2;1-4H,5-6H2;3*1-6H;2*1-5H;1-4H,5H2;2*1-4H
InChIKeyGEPOUFONEWMYNR-UHFFFAOYSA-N
MW1539.87 g/mol
LogP23.54
Rot. Bonds

About 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene

1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene (PubChem CID 158232979) has the molecular formula C92H78N6O11S3 and a molecular weight of 1539.87 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene
PubChem CID158232979
Molecular FormulaC92H78N6O11S3
Molecular Weight1539.87 g/mol
Exact Mass1538.49
IUPAC Name1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene
SMILESC1=Cc2ccccc2OC1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cocc2c1.c1ccc2nonc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H10O.C9H8O.C9H10O.C8H8O2.2C8H6O.C8H6S.C7H5NO.C7H5NS.C7H6O2.C6H4N2O.C6H4N2S/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5(3-1)7-9-8-6/h1-2,4,6H,3,5,7H2;1-6H,7H2;1-4H,5-7H2;1-4H,5-6H2;3*1-6H;2*1-5H;1-4H,5H2;2*1-4H
InChIKeyGEPOUFONEWMYNR-UHFFFAOYSA-N
XLogP23.54
TPSA194.51 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001539.87
LogP ≤ 523.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran
CID 157236388
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
CID 157270203
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;bis(2,3-dihydroinden-1-one);(2,2-dimethylpropane);1H-indene;bis(3H-indole);2-methyl-1H-indene;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
CID 157292748
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene
CID 157330479
1-Benzofuran;1-benzothiophene;1,3-benzoxazole;decakis(2,2-dimethylbutane);furan;naphthalene;1,3-oxazole;quinoline;quinoxaline;1,3-thiazole;thiophene
CID 157490847
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;bis(2,3-dihydro-1,4-benzodioxine);2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
CID 157508236
benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran
CID 157678664
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
CID 158167992
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
CID 158468883
benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran
CID 158773628
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
CID 158951958
1,3-Benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)
CID 159341501

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene?
The IUPAC name of 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene (CID 158232979) is 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene?
The canonical SMILES for 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene is C1=Cc2ccccc2OC1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cocc2c1.c1ccc2nonc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene?
The InChIKey is GEPOUFONEWMYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H8O.C9H10O.C8H8O2.2C8H6O.C8H6S.C7H5NO.C7H5NS.C7H6O2.C6H4N2O.C6H4N2S/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5(3-1)7-9-8-6/h1-2,4,6H,3,5,7H2;1-6H,7H2;1-4H,5-7H2;1-4H,5-6H2;3*1-6H;2*1-5H;1-4H,5H2;2*1-4H.
What are the key properties of 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene?
1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene has a molecular weight of 1539.87 g/mol, XLogP of 23.54, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene is sourced from PubChem (CID 158232979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).