1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one

C106H81N15O10S2 — CID 158457790

IUPAC1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one
SMILESO=C1Cc2ccccc2N1.O=C1Nc2ccccc2C1=O.O=c1[nH]c2ccccc2[nH]1.O=c1[nH]cnc2ccccc12.O=c1cc[nH]c2ccccc12.O=c1ccc2ccccc2[nH]1.O=c1ncc2ccccc2[nH]1.c1cc2cc[nH]c2cn1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2sncc2c1
InChIInChI=1S/C12H9N.2C9H7NO.2C8H6N2O.C8H5NO2.C8H7NO.C8H6O.C8H6S.C7H6N2O.C7H6N2.C7H5NO.C7H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;11-9-5-6-10-8-4-2-1-3-7(8)9;11-9-6-5-7-3-1-2-4-8(7)10-9;11-8-6-3-1-2-4-7(6)9-5-10-8;11-8-9-5-6-3-1-2-4-7(6)10-8;10-7-5-3-1-2-4-6(5)9-8(7)11;10-8-5-6-3-1-2-4-7(6)9-8;2*1-2-4-8-7(3-1)5-6-9-8;10-7-8-5-3-1-2-4-6(5)9-7;1-3-8-5-7-6(1)2-4-9-7;2*1-2-4-7-6(3-1)5-8-9-7/h1-8,13H;2*1-6H,(H,10,11);2*1-5H,(H,9,10,11);1-4H,(H,9,10,11);1-4H,5H2,(H,9,10);2*1-6H;1-4H,(H2,8,9,10);1-5,9H;2*1-5H
InChIKeyHEUCXJPELGZTRU-UHFFFAOYSA-N
MW1789.04 g/mol
LogP22.10
Rot. Bonds

About 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one

1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one (PubChem CID 158457790) has the molecular formula C106H81N15O10S2 and a molecular weight of 1789.04 g/mol. Its IUPAC name is 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one.

Molecular Properties

Compound Name1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one
PubChem CID158457790
Molecular FormulaC106H81N15O10S2
Molecular Weight1789.04 g/mol
Exact Mass1787.57
IUPAC Name1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one
SMILESO=C1Cc2ccccc2N1.O=C1Nc2ccccc2C1=O.O=c1[nH]c2ccccc2[nH]1.O=c1[nH]cnc2ccccc12.O=c1cc[nH]c2ccccc12.O=c1ccc2ccccc2[nH]1.O=c1ncc2ccccc2[nH]1.c1cc2cc[nH]c2cn1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2sncc2c1
InChIInChI=1S/C12H9N.2C9H7NO.2C8H6N2O.C8H5NO2.C8H7NO.C8H6O.C8H6S.C7H6N2O.C7H6N2.C7H5NO.C7H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;11-9-5-6-10-8-4-2-1-3-7(8)9;11-9-6-5-7-3-1-2-4-8(7)10-9;11-8-6-3-1-2-4-7(6)9-5-10-8;11-8-9-5-6-3-1-2-4-7(6)10-8;10-7-5-3-1-2-4-6(5)9-8(7)11;10-8-5-6-3-1-2-4-7(6)9-8;2*1-2-4-8-7(3-1)5-6-9-8;10-7-8-5-3-1-2-4-6(5)9-7;1-3-8-5-7-6(1)2-4-9-7;2*1-2-4-7-6(3-1)5-8-9-7/h1-8,13H;2*1-6H,(H,10,11);2*1-5H,(H,9,10,11);1-4H,(H,9,10,11);1-4H,5H2,(H,9,10);2*1-6H;1-4H,(H2,8,9,10);1-5,9H;2*1-5H
InChIKeyHEUCXJPELGZTRU-UHFFFAOYSA-N
XLogP22.10
TPSA377.67 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001789.04
LogP ≤ 522.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one with MolForge

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Related Compounds

3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole
CID 141136931
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846
1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;1,2-oxazole;pyrazine;pyridazine;pyrimidine;quinoline;1,2-thiazole
CID 157702801
1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-ylimidazo[1,2-a]pyrazine;3-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-yl-2H-indazol-3-one;1-propan-2-yl-3H-indol-2-one;3-propan-2-ylpyrazolo[1,5-a]pyrimidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine;3-propan-2-yl-1H-pyrrolo[2,3-c]pyridine;3-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;4-propan-2-yl-1H-pyrrolo[2,3-c]pyridine;4-propan-2-yl-1H-pyrrolo[3,2-c]pyridine
CID 158060995
1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole
CID 158081518
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
CID 158200878
1H-benzimidazole;1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole;nonakis(2-methylpropane)
CID 158261271
1H-benzimidazole;1-benzofuran;1,2-benzothiazole;2,1-benzothiazole;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;furan;1H-indazole;1H-indole;dodecakis(2-methylpropane);1,3-oxazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 158573688
3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-1,3-benzoxazol-2-one;1-methyl-2,3-dihydroindole;1-methylimidazo[1,5-a]pyridine;3-methyl-2H-indazole;1-methylindole;3-methyl-1H-indole;1-methyl-3H-indol-2-one;toluene
CID 158625853
1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)
CID 158689772
1-Propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 158844623
1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-ylimidazo[1,2-a]pyrazine;3-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-yl-2H-indazol-3-one;3-propan-2-ylpyrazolo[1,5-a]pyrimidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine;3-propan-2-yl-1H-pyrrolo[3,2-c]pyridine
CID 158846935

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one?
The IUPAC name of 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one (CID 158457790) is 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one.
What is the SMILES notation for 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one?
The canonical SMILES for 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one is O=C1Cc2ccccc2N1.O=C1Nc2ccccc2C1=O.O=c1[nH]c2ccccc2[nH]1.O=c1[nH]cnc2ccccc12.O=c1cc[nH]c2ccccc12.O=c1ccc2ccccc2[nH]1.O=c1ncc2ccccc2[nH]1.c1cc2cc[nH]c2cn1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2sncc2c1.
What is the InChIKey of 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one?
The InChIKey is HEUCXJPELGZTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.2C9H7NO.2C8H6N2O.C8H5NO2.C8H7NO.C8H6O.C8H6S.C7H6N2O.C7H6N2.C7H5NO.C7H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;11-9-5-6-10-8-4-2-1-3-7(8)9;11-9-6-5-7-3-1-2-4-8(7)10-9;11-8-6-3-1-2-4-7(6)9-5-10-8;11-8-9-5-6-3-1-2-4-7(6)10-8;10-7-5-3-1-2-4-6(5)9-8(7)11;10-8-5-6-3-1-2-4-7(6)9-8;2*1-2-4-8-7(3-1)5-6-9-8;10-7-8-5-3-1-2-4-6(5)9-7;1-3-8-5-7-6(1)2-4-9-7;2*1-2-4-7-6(3-1)5-8-9-7/h1-8,13H;2*1-6H,(H,10,11);2*1-5H,(H,9,10,11);1-4H,(H,9,10,11);1-4H,5H2,(H,9,10);2*1-6H;1-4H,(H2,8,9,10);1-5,9H;2*1-5H.
What are the key properties of 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one?
1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one has a molecular weight of 1789.04 g/mol, XLogP of 22.10, 0 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one is sourced from PubChem (CID 158457790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).