1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline

C191H278N6O8S3 — CID 158952718

About 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline

1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline (PubChem CID 158952718) has the molecular formula C191H278N6O8S3 and a molecular weight of 2882.56 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline.

Molecular Properties

• Compound Name: 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline
• PubChem CID: 158952718
• Molecular Formula: C191H278N6O8S3
• Molecular Weight: 2882.56 g/mol
• Exact Mass: 2880.07
• IUPAC Name: 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline
• SMILES: C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C=C1C=Cc2ccccc2O1.C=C1Nc2ccccc2O1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C10H8O.C9H7N.C9H10O.C9H10S.2C9H10.C8H7NO.2C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H7NO.C7H5NS.6C5H12.9C4H10/c1-8-6-7-9-4-2-3-5-10(9)11-8;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-5-9-7-3-6-8(9)4-1;1-6-9-7-4-2-3-5-8(7)10-6;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;6*1-5(2,3)4;9*1-4(2)3/h2-7H,1H2;1-7H;2*1-2,4,6H,3,5,7H2;2*1-2,4-5H,3,6-7H2;2-5,9H,1H2;2*1-4,6H,5H2;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-4,8H,5H2;1-5H;6*1-4H3;9*4H,1-3H3
• InChIKey: JLQAOYWMPXDIJM-UHFFFAOYSA-N
• XLogP: 59.21
• TPSA: 152.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2882.56
LogP ≤ 5	59.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline?

The IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline (CID 158952718) is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline.

What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline?

The canonical SMILES for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline is C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C=C1C=Cc2ccccc2O1.C=C1Nc2ccccc2O1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline?

The InChIKey is JLQAOYWMPXDIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O.C9H7N.C9H10O.C9H10S.2C9H10.C8H7NO.2C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H7NO.C7H5NS.6C5H12.9C4H10/c1-8-6-7-9-4-2-3-5-10(9)11-8;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-5-9-7-3-6-8(9)4-1;1-6-9-7-4-2-3-5-8(7)10-6;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;6*1-5(2,3)4;9*1-4(2)3/h2-7H,1H2;1-7H;2*1-2,4,6H,3,5,7H2;2*1-2,4-5H,3,6-7H2;2-5,9H,1H2;2*1-4,6H,5H2;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-4,8H,5H2;1-5H;6*1-4H3;9*4H,1-3H3.

What are the key properties of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline?

1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline has a molecular weight of 2882.56 g/mol, XLogP of 59.21, 0 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indene);3,4-dihydro-2H-thiochromene;hexakis(2,2-dimethylpropane);bis(3H-indole);2-methylidene-3H-1,3-benzoxazole;2-methylidenechromene;nonakis(2-methylpropane);quinoline is sourced from PubChem (CID 158952718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).