1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole

C39H31N3OS2 — CID 69494068

IUPAC1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
SMILESc1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/2C8H7N.C8H6O.C8H6S.C7H5NS/c1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7/h2*1-6,9H;2*1-6H;1-5H
InChIKeyDKLQWXCXHSNZTO-UHFFFAOYSA-N
MW621.83 g/mol
LogP11.97
Rot. Bonds

About 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole (PubChem CID 69494068) has the molecular formula C39H31N3OS2 and a molecular weight of 621.83 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole.

Molecular Properties

Compound Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
PubChem CID69494068
Molecular FormulaC39H31N3OS2
Molecular Weight621.83 g/mol
Exact Mass621.19
IUPAC Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
SMILESc1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/2C8H7N.C8H6O.C8H6S.C7H5NS/c1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7/h2*1-6,9H;2*1-6H;1-5H
InChIKeyDKLQWXCXHSNZTO-UHFFFAOYSA-N
XLogP11.97
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole?
The IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole (CID 69494068) is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole.
What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole?
The canonical SMILES for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole is c1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole?
The InChIKey is DKLQWXCXHSNZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7N.C8H6O.C8H6S.C7H5NS/c1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7/h2*1-6,9H;2*1-6H;1-5H.
What are the key properties of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole?
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole has a molecular weight of 621.83 g/mol, XLogP of 11.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole is sourced from PubChem (CID 69494068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).