1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one

C38H29N3O4S2 — CID 158973509

IUPAC1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one
SMILESO=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2ccoc2c1
InChIInChI=1S/C9H7NO.C8H6S.C7H5NO.C7H5NS.C7H6O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-4-8-7(3-1)5-6-9-8;1-2-7-6(8-4-1)3-5-9-7;2*1-2-4-7-6(3-1)8-5-9-7/h1-6H,(H,10,11);1-6H;2*1-5H;1-4H,5H2
InChIKeyJOCJXDJTJJQSDY-UHFFFAOYSA-N
MW655.80 g/mol
LogP9.97
Rot. Bonds

About 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one

1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one (PubChem CID 158973509) has the molecular formula C38H29N3O4S2 and a molecular weight of 655.80 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one.

Molecular Properties

Compound Name1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one
PubChem CID158973509
Molecular FormulaC38H29N3O4S2
Molecular Weight655.80 g/mol
Exact Mass655.16
IUPAC Name1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one
SMILESO=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2ccoc2c1
InChIInChI=1S/C9H7NO.C8H6S.C7H5NO.C7H5NS.C7H6O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-4-8-7(3-1)5-6-9-8;1-2-7-6(8-4-1)3-5-9-7;2*1-2-4-7-6(3-1)8-5-9-7/h1-6H,(H,10,11);1-6H;2*1-5H;1-4H,5H2
InChIKeyJOCJXDJTJJQSDY-UHFFFAOYSA-N
XLogP9.97
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one with MolForge

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Related Compounds

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one
CID 157296571
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-benzofuran;1,3-benzothiazole;1-benzothiophene;isoquinoline;1,7-naphthyridine;quinoline;1H-quinolin-4-one
CID 158926008
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;1H-quinolin-4-one
CID 159019440
1,3-benzodioxole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;isoquinoline;quinoline;1H-quinolin-4-one
CID 159413769
5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene
CID 160543492
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;methane
CID 161034702
anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene
CID 161165195
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;chromen-2-one;1H-indole;methane;1H-quinolin-4-one
CID 161294536
5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;methane;styrene
CID 161509020
Ethane;7-phenyl-1-benzofuran;7-phenyl-1-benzothiophene;7-phenylfuro[3,2-b]pyridine;7-phenylthieno[3,2-b]pyridine
CID 161604531

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one?
The IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one (CID 158973509) is 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one.
What is the SMILES notation for 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one?
The canonical SMILES for 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one is O=c1cc[nH]c2ccccc12.c1ccc2c(c1)OCO2.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2ccoc2c1.
What is the InChIKey of 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one?
The InChIKey is JOCJXDJTJJQSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C8H6S.C7H5NO.C7H5NS.C7H6O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-4-8-7(3-1)5-6-9-8;1-2-7-6(8-4-1)3-5-9-7;2*1-2-4-7-6(3-1)8-5-9-7/h1-6H,(H,10,11);1-6H;2*1-5H;1-4H,5H2.
What are the key properties of 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one?
1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one has a molecular weight of 655.80 g/mol, XLogP of 9.97, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;furo[3,2-b]pyridine;1H-quinolin-4-one is sourced from PubChem (CID 158973509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).