1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline

C226H326N20O8S2 — CID 157282214

About 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline (PubChem CID 157282214) has the molecular formula C226H326N20O8S2 and a molecular weight of 3515.36 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline
• PubChem CID: 157282214
• Molecular Formula: C226H326N20O8S2
• Molecular Weight: 3515.36 g/mol
• Exact Mass: 3512.52
• IUPAC Name: 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline
• SMILES: 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.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.CN1C(=O)COc2ccccc21.CN1C(=O)Cc2ccccc21.CN1CCc2ccccc2C1.CN1Cc2ccccc2N(C)C1=O.Cn1c(=O)n(C)c2ccccc21.Cn1ccc2ccccc21.Cn1cnc2ccccc21.Cn1ncc2ccccc21.Cn1nnc2ccccc21.c1ccc2c(c1)CCC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C10H12N2O.C10H13N.C10H8.C9H10N2O.C9H9NO2.C9H9NO.C9H9N.2C9H7N.C9H10.2C8H8N2.C8H6N2.C8H6O.C8H6S.C7H7N3.C7H5NS.C7H6O2.18C4H10/c1-11-7-8-5-3-4-6-9(8)12(2)10(11)13;1-11-7-6-9-4-2-3-5-10(9)8-11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-7-5-3-4-6-8(7)11(2)9(10)12;1-10-7-4-2-3-5-8(7)12-6-9(10)11;1-10-8-5-3-2-4-7(8)6-9(10)11;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-10-6-9-7-4-2-3-5-8(7)10;1-10-8-5-3-2-4-7(8)6-9-10;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-10-7-5-3-2-4-6(7)8-9-10;2*1-2-4-7-6(3-1)8-5-9-7;18*1-4(2)3/h3-6H,7H2,1-2H3;2-5H,6-8H2,1H3;1-8H;3-6H,1-2H3;2-5H,6H2,1H3;2-5H,6H2,1H3;2-7H,1H3;2*1-7H;1-2,4-5H,3,6-7H2;2*2-6H,1H3;1-6H;2*1-6H;2-5H,1H3;1-5H;1-4H,5H2;18*4H,1-3H3
• InChIKey: AZUJORIVBFZEPR-UHFFFAOYSA-N
• XLogP: 62.86
• TPSA: 270.90 Ų
• H-Bond Acceptors: 26
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3515.36
LogP ≤ 5	62.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline?

The IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline (CID 157282214) is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline.

What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline?

The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline is 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.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.CN1C(=O)COc2ccccc21.CN1C(=O)Cc2ccccc21.CN1CCc2ccccc2C1.CN1Cc2ccccc2N(C)C1=O.Cn1c(=O)n(C)c2ccccc21.Cn1ccc2ccccc21.Cn1cnc2ccccc21.Cn1ncc2ccccc21.Cn1nnc2ccccc21.c1ccc2c(c1)CCC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline?

The InChIKey is AZUJORIVBFZEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C10H13N.C10H8.C9H10N2O.C9H9NO2.C9H9NO.C9H9N.2C9H7N.C9H10.2C8H8N2.C8H6N2.C8H6O.C8H6S.C7H7N3.C7H5NS.C7H6O2.18C4H10/c1-11-7-8-5-3-4-6-9(8)12(2)10(11)13;1-11-7-6-9-4-2-3-5-10(9)8-11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-7-5-3-4-6-8(7)11(2)9(10)12;1-10-7-4-2-3-5-8(7)12-6-9(10)11;1-10-8-5-3-2-4-7(8)6-9(10)11;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-10-6-9-7-4-2-3-5-8(7)10;1-10-8-5-3-2-4-7(8)6-9-10;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-10-7-5-3-2-4-6(7)8-9-10;2*1-2-4-7-6(3-1)8-5-9-7;18*1-4(2)3/h3-6H,7H2,1-2H3;2-5H,6-8H2,1H3;1-8H;3-6H,1-2H3;2-5H,6H2,1H3;2-5H,6H2,1H3;2-7H,1H3;2*1-7H;1-2,4-5H,3,6-7H2;2*2-6H,1H3;1-6H;2*1-6H;2-5H,1H3;1-5H;1-4H,5H2;18*4H,1-3H3.

What are the key properties of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline?

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline has a molecular weight of 3515.36 g/mol, XLogP of 62.86, 0 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1H-indene;1,3-dimethylbenzimidazol-2-one;1,3-dimethyl-4H-quinazolin-2-one;isoquinoline;1-methylbenzimidazole;1-methylbenzotriazole;4-methyl-1,4-benzoxazin-3-one;2-methyl-3,4-dihydro-1H-isoquinoline;1-methylindazole;1-methylindole;1-methyl-3H-indol-2-one;octadecakis(2-methylpropane);naphthalene;quinoline;quinoxaline is sourced from PubChem (CID 157282214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).