1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene

C60H52N6O2S4 — CID 157103656

About 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene

1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene (PubChem CID 157103656) has the molecular formula C60H52N6O2S4 and a molecular weight of 1017.38 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
• PubChem CID: 157103656
• Molecular Formula: C60H52N6O2S4
• Molecular Weight: 1017.38 g/mol
• Exact Mass: 1016.30
• IUPAC Name: 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
• SMILES: c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cscn1
• InChI: InChI=1S/C9H7N.C8H7N.C8H6O.C8H6S.C7H5NS.C5H5N.C4H5N.C4H4O.C4H4S.C3H3NS/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1/h1-7H;1-6,9H;2*1-6H;1-5H;1-5H;1-5H;2*1-4H;1-3H
• InChIKey: AGBAHOVBYMLMIS-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 109.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.38
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene?

The IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene (CID 157103656) is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene.

What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene?

The canonical SMILES for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene is c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cscn1.

What is the InChIKey of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene?

The InChIKey is AGBAHOVBYMLMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H7N.C8H6O.C8H6S.C7H5NS.C5H5N.C4H5N.C4H4O.C4H4S.C3H3NS/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1/h1-7H;1-6,9H;2*1-6H;1-5H;1-5H;1-5H;2*1-4H;1-3H.

What are the key properties of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene?

1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene has a molecular weight of 1017.38 g/mol, XLogP of 18.30, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene is sourced from PubChem (CID 157103656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).