1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one

C39H30N2O4S2 — CID 157296571

IUPAC1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one
SMILESO=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H7NO.C8H6O.C8H6S.C7H5NS.C7H6O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;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*1-6H;1-5H;1-4H,5H2
InChIKeyBBKKTNRNMJCTSX-UHFFFAOYSA-N
MW654.81 g/mol
LogP10.57
Rot. Bonds

About 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one (PubChem CID 157296571) has the molecular formula C39H30N2O4S2 and a molecular weight of 654.81 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one.

Molecular Properties

Compound Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one
PubChem CID157296571
Molecular FormulaC39H30N2O4S2
Molecular Weight654.81 g/mol
Exact Mass654.16
IUPAC Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one
SMILESO=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H7NO.C8H6O.C8H6S.C7H5NS.C7H6O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;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*1-6H;1-5H;1-4H,5H2
InChIKeyBBKKTNRNMJCTSX-UHFFFAOYSA-N
XLogP10.57
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;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
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;1,3-benzothiazole;1-benzothiophene;1H-indole;1H-isoindol-2-ium
CID 157874249
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one
CID 158544542
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
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
1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one
CID 158973509
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;1H-quinolin-4-one
CID 159019440
1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole
CID 159028879
1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one
CID 159413769

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one?
The IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one (CID 157296571) is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one.
What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one?
The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one is O=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one?
The InChIKey is BBKKTNRNMJCTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C8H6O.C8H6S.C7H5NS.C7H6O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;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*1-6H;1-5H;1-4H,5H2.
What are the key properties of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one?
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one has a molecular weight of 654.81 g/mol, XLogP of 10.57, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one is sourced from PubChem (CID 157296571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).