1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one

C65H50N6O4S2 — CID 158926008

IUPAC1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one
SMILESO=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2cnccc2c1
InChIInChI=1S/C9H7NO.2C9H7N.C8H6N2.C8H6O.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;1-2-7-3-5-9-6-8(7)10-4-1;2*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;1-6H;2*1-6H;1-5H;1-4H,5H2
InChIKeyJILIIWHTYVGOOP-UHFFFAOYSA-N
MW1043.29 g/mol
LogP16.67
Rot. Bonds

About 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one (PubChem CID 158926008) has the molecular formula C65H50N6O4S2 and a molecular weight of 1043.29 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one.

Molecular Properties

Compound Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one
PubChem CID158926008
Molecular FormulaC65H50N6O4S2
Molecular Weight1043.29 g/mol
Exact Mass1042.33
IUPAC Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one
SMILESO=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2cnccc2c1
InChIInChI=1S/C9H7NO.2C9H7N.C8H6N2.C8H6O.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;1-2-7-3-5-9-6-8(7)10-4-1;2*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;1-6H;2*1-6H;1-5H;1-4H,5H2
InChIKeyJILIIWHTYVGOOP-UHFFFAOYSA-N
XLogP16.67
TPSA128.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.29
LogP ≤ 516.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one with MolForge

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Related Compounds

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
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-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;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
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
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
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
1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157788558
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;1H-isoindol-2-ium
CID 157874249
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;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene
CID 157886308
methane;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;3-propan-2-yl-1H-indene;2-propan-2-yl-1H-indole;3-propan-2-ylisoquinoline;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;3-propan-2-ylquinoline;2-propan-2-ylthiophene
CID 157973826

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one?
The IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one (CID 158926008) is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one.
What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one?
The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one is O=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2cnccc2c1.
What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one?
The InChIKey is JILIIWHTYVGOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.2C9H7N.C8H6N2.C8H6O.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;1-2-7-3-5-9-6-8(7)10-4-1;2*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;1-6H;2*1-6H;1-5H;1-4H,5H2.
What are the key properties of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one?
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one has a molecular weight of 1043.29 g/mol, XLogP of 16.67, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one is sourced from PubChem (CID 158926008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).