1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline

C88H90N4O5S2 — CID 159486027

About 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline

1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 159486027) has the molecular formula C88H90N4O5S2 and a molecular weight of 1347.84 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline
• PubChem CID: 159486027
• Molecular Formula: C88H90N4O5S2
• Molecular Weight: 1347.84 g/mol
• Exact Mass: 1346.64
• IUPAC Name: 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline
• SMILES: C.C.c1cc2c(s1)CCC2.c1cc2c3c(ccnc3c1)CCO2.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
• InChI: InChI=1S/C11H9NO.C9H11N.C9H7N.2C9H10O.C8H7N.C8H8O.C8H6O.C8H6S.C7H8S.2CH4/c1-2-9-11-8(4-6-12-9)5-7-13-10(11)3-1;4*1-2-6-9-8(4-1)5-3-7-10-9;4*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-5-8-7(6)3-1;;/h1-4,6H,5,7H2;1-2,4,6,10H,3,5,7H2;1-7H;2*1-2,4,6H,3,5,7H2;1-6,9H;1-4H,5-6H2;2*1-6H;4-5H,1-3H2;2*1H4
• InChIKey: LXPAAGKJPLZBJG-UHFFFAOYSA-N
• XLogP: 23.10
• TPSA: 103.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.84
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline (CID 159486027) is 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline is C.C.c1cc2c(s1)CCC2.c1cc2c3c(ccnc3c1)CCO2.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.

What is the InChIKey of 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline?

The InChIKey is LXPAAGKJPLZBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO.C9H11N.C9H7N.2C9H10O.C8H7N.C8H8O.C8H6O.C8H6S.C7H8S.2CH4/c1-2-9-11-8(4-6-12-9)5-7-13-10(11)3-1;4*1-2-6-9-8(4-1)5-3-7-10-9;4*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-5-8-7(6)3-1;;/h1-4,6H,5,7H2;1-2,4,6,10H,3,5,7H2;1-7H;2*1-2,4,6H,3,5,7H2;1-6,9H;1-4H,5-6H2;2*1-6H;4-5H,1-3H2;2*1H4.

What are the key properties of 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline?

1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 1347.84 g/mol, XLogP of 23.10, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);5,6-dihydro-4H-cyclopenta[b]thiophene;1H-indole;methane;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene;quinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159486027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).