1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline

C41H32N4OS — CID 159824931

IUPAC1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline
SMILESc1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/C9H7N.C8H6N2.C8H7N.C8H6O.C8H6S/c1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-10-8(7)9-5-1;3*1-2-4-8-7(3-1)5-6-9-8/h1-7H;1-6H;1-6,9H;2*1-6H
InChIKeyNMSGACPZWHWAGS-UHFFFAOYSA-N
MW628.80 g/mol
LogP11.37
Rot. Bonds

About 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline

1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline (PubChem CID 159824931) has the molecular formula C41H32N4OS and a molecular weight of 628.80 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline
PubChem CID159824931
Molecular FormulaC41H32N4OS
Molecular Weight628.80 g/mol
Exact Mass628.23
IUPAC Name1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline
SMILESc1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/C9H7N.C8H6N2.C8H7N.C8H6O.C8H6S/c1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-10-8(7)9-5-1;3*1-2-4-8-7(3-1)5-6-9-8/h1-7H;1-6H;1-6,9H;2*1-6H
InChIKeyNMSGACPZWHWAGS-UHFFFAOYSA-N
XLogP11.37
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline?
The IUPAC name of 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline (CID 159824931) is 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline?
The canonical SMILES for 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline is c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1cnc2ncccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline?
The InChIKey is NMSGACPZWHWAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H6N2.C8H7N.C8H6O.C8H6S/c1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-10-8(7)9-5-1;3*1-2-4-8-7(3-1)5-6-9-8/h1-7H;1-6H;1-6,9H;2*1-6H.
What are the key properties of 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline?
1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline has a molecular weight of 628.80 g/mol, XLogP of 11.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline is sourced from PubChem (CID 159824931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).