1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline

C159H136N20O6S — CID 157340431

About 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline

1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline (PubChem CID 157340431) has the molecular formula C159H136N20O6S and a molecular weight of 2455.04 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline.

Molecular Properties

• Compound Name: 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline
• PubChem CID: 157340431
• Molecular Formula: C159H136N20O6S
• Molecular Weight: 2455.04 g/mol
• Exact Mass: 2453.07
• IUPAC Name: 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline
• SMILES: C.C1=COc2ccccc2N1.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2ccccc2CO1.C1=Cc2ccccc2CO1.C1=Cc2ccccc2OC1.CN1C=Cc2ccccc2O1.c1ccc2c(c1)CCC2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1cnc2cccnc2c1.c1cnc2ccncc2c1.c1cnc2cnccc2c1.c1cnc2ncccc2c1.c1cnc2nccnc2c1.c1ncc2[nH]ccc2n1
• InChI: InChI=1S/C9H9NO.2C9H7N.3C9H8O.C9H10.2C9H8.5C8H6N2.C8H7NO.C8H6O.C8H6S.C7H5N3.C6H5N3.CH4/c1-10-7-6-8-4-2-3-5-9(8)11-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-5-9-7-3-6-8(9)4-1;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(9-3-1)10-5-4-8-6;1-2-8-6-3-7-4-9-5(1)6;/h2-7H,1H3;2*1-7H;3*1-6H,7H2;1-2,4-5H,3,6-7H2;2*1-6H,7H2;5*1-6H;1-6,9H;2*1-6H;1-5H;1-4,8H;1H4
• InChIKey: BGIGDSNADRHADS-UHFFFAOYSA-N
• XLogP: 37.58
• TPSA: 309.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2455.04
LogP ≤ 5	37.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline?

The IUPAC name of 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline (CID 157340431) is 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline.

What is the SMILES notation for 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline?

The canonical SMILES for 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline is C.C1=COc2ccccc2N1.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2ccccc2CO1.C1=Cc2ccccc2CO1.C1=Cc2ccccc2OC1.CN1C=Cc2ccccc2O1.c1ccc2c(c1)CCC2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1cnc2cccnc2c1.c1cnc2ccncc2c1.c1cnc2cnccc2c1.c1cnc2ncccc2c1.c1cnc2nccnc2c1.c1ncc2[nH]ccc2n1.

What is the InChIKey of 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline?

The InChIKey is BGIGDSNADRHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.2C9H7N.3C9H8O.C9H10.2C9H8.5C8H6N2.C8H7NO.C8H6O.C8H6S.C7H5N3.C6H5N3.CH4/c1-10-7-6-8-4-2-3-5-9(8)11-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-5-9-7-3-6-8(9)4-1;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(9-3-1)10-5-4-8-6;1-2-8-6-3-7-4-9-5(1)6;/h2-7H,1H3;2*1-7H;3*1-6H,7H2;1-2,4-5H,3,6-7H2;2*1-6H,7H2;5*1-6H;1-6,9H;2*1-6H;1-5H;1-4,8H;1H4.

What are the key properties of 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline?

1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline has a molecular weight of 2455.04 g/mol, XLogP of 37.58, 0 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;1-benzothiophene;4H-1,4-benzoxazine;2H-chromene;2,3-dihydro-1H-indene;bis(1H-indene);bis(1H-isochromene);isoquinoline;methane;2-methyl-1,2-benzoxazine;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;pyrido[2,3-b]pyrazine;5H-pyrrolo[3,2-d]pyrimidine;quinoline;quinoxaline is sourced from PubChem (CID 157340431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).