1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline

C141H179N9O8S — CID 158446976

About 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline

1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline (PubChem CID 158446976) has the molecular formula C141H179N9O8S and a molecular weight of 2160.10 g/mol. Its IUPAC name is 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline.

Molecular Properties

• Compound Name: 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline
• PubChem CID: 158446976
• Molecular Formula: C141H179N9O8S
• Molecular Weight: 2160.10 g/mol
• Exact Mass: 2158.36
• IUPAC Name: 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline
• SMILES: C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C9H7N.C9H6O2.C9H10.C9H8.C8H6N2.2C8H7N.C8H6O2.2C8H8O.C8H6O.C7H6N2.C7H5NO.C7H5NS.14C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;14*1-2/h1-7H;1-6H;1-2,4-5H,3,6-7H2;1-6H,7H2;1-6H;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;2*1-4H,5-6H2;1-6H;1-4H,5H2;2*1-5H;14*1-2H3
• InChIKey: HDMXLKMJCYBMIC-UHFFFAOYSA-N
• XLogP: 41.25
• TPSA: 215.14 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2160.10
LogP ≤ 5	41.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline?

The IUPAC name of 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline (CID 158446976) is 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline.

What is the SMILES notation for 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline?

The canonical SMILES for 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline is C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline?

The InChIKey is HDMXLKMJCYBMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C9H6O2.C9H10.C9H8.C8H6N2.2C8H7N.C8H6O2.2C8H8O.C8H6O.C7H6N2.C7H5NO.C7H5NS.14C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;14*1-2/h1-7H;1-6H;1-2,4-5H,3,6-7H2;1-6H,7H2;1-6H;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;2*1-4H,5-6H2;1-6H;1-4H,5H2;2*1-5H;14*1-2H3.

What are the key properties of 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline?

1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline has a molecular weight of 2160.10 g/mol, XLogP of 41.25, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;ethane;3H-indazole;1H-indene;3H-indole;1H-isoindole;quinoline;quinoxaline is sourced from PubChem (CID 158446976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).