1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one

C65H50N4O5S2 — CID 159413769

IUPAC1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one
SMILESO=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H7NO.2C9H7N.2C8H6O.C8H6S.C7H5NS.C7H6O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;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);2*1-7H;3*1-6H;1-5H;1-4H,5H2
InChIKeyLOXDHXGWUGGSED-UHFFFAOYSA-N
MW1031.27 g/mol
LogP17.48
Rot. Bonds

About 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one

1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one (PubChem CID 159413769) has the molecular formula C65H50N4O5S2 and a molecular weight of 1031.27 g/mol. Its IUPAC name is 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one.

Molecular Properties

Compound Name1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one
PubChem CID159413769
Molecular FormulaC65H50N4O5S2
Molecular Weight1031.27 g/mol
Exact Mass1030.32
IUPAC Name1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one
SMILESO=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H7NO.2C9H7N.2C8H6O.C8H6S.C7H5NS.C7H6O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;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);2*1-7H;3*1-6H;1-5H;1-4H,5H2
InChIKeyLOXDHXGWUGGSED-UHFFFAOYSA-N
XLogP17.48
TPSA116.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.27
LogP ≤ 517.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
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-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
CID 157179621
1,3-Benzodioxole;1-benzofuran;1-benzothiophene;cumene;dibenzofuran;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;isoquinoline;dodecakis(2-methylpropane);naphthalene;propan-2-ylcyclohexane;pyridine;quinoline;thiophene
CID 157267145
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one
CID 157296571
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
benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
CID 157421849
benzene;1-benzofuran;1-benzothiophene;2,3-dihydrofuran;2,3-dihydrothiophene;2,2-dimethylindene-1,3-dione;ethane;1H-indene;1H-indole;methane;2-methyl-1,3-benzothiazole;1-methyl-2,3-dihydroindole;2-methylisoindole-1,3-dione;naphthalene;pyridine
CID 157606196
1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indole;isoquinoline;nonakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157734836

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one?
The IUPAC name of 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one (CID 159413769) is 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one.
What is the SMILES notation for 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one?
The canonical SMILES for 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one is O=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one?
The InChIKey is LOXDHXGWUGGSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.2C9H7N.2C8H6O.C8H6S.C7H5NS.C7H6O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;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);2*1-7H;3*1-6H;1-5H;1-4H,5H2.
What are the key properties of 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one?
1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one has a molecular weight of 1031.27 g/mol, XLogP of 17.48, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one is sourced from PubChem (CID 159413769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).