1-benzofuran;1-benzothiophene;ethane;quinoline

C31H37NOS — CID 159682049

IUPAC1-benzofuran;1-benzothiophene;ethane;quinoline
SMILESCC.CC.CC.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H7N.C8H6O.C8H6S.3C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2/h1-7H;2*1-6H;3*1-2H3
InChIKeyMVIBYGXKCDJLIZ-UHFFFAOYSA-N
MW471.71 g/mol
LogP10.65
Rot. Bonds

About 1-benzofuran;1-benzothiophene;ethane;quinoline

1-benzofuran;1-benzothiophene;ethane;quinoline (PubChem CID 159682049) has the molecular formula C31H37NOS and a molecular weight of 471.71 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;ethane;quinoline.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;ethane;quinoline
PubChem CID159682049
Molecular FormulaC31H37NOS
Molecular Weight471.71 g/mol
Exact Mass471.26
IUPAC Name1-benzofuran;1-benzothiophene;ethane;quinoline
SMILESCC.CC.CC.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H7N.C8H6O.C8H6S.3C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2/h1-7H;2*1-6H;3*1-2H3
InChIKeyMVIBYGXKCDJLIZ-UHFFFAOYSA-N
XLogP10.65
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.71
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

{1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 5043397
{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 5043514
4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
4-Furan-2-yl-2-thiophen-2-yl-pyridine
CID 44276312
2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
[1-(2-phenoxyethyl)-1H-indol-3-yl](thiophen-2-yl)methanone
CID 965825
N-[3-(furan-2-yl)propyl]-8-methoxy-3-phenylthieno[3,2-c]quinoline-2-carboxamide
CID 27375648
3-(3,4-dihydro-2H-chromen-4-yl)-1-[7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridin-2-yl]propan-1-one
CID 155698121
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
2-[7-Fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051332

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;ethane;quinoline?
The IUPAC name of 1-benzofuran;1-benzothiophene;ethane;quinoline (CID 159682049) is 1-benzofuran;1-benzothiophene;ethane;quinoline.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;ethane;quinoline?
The canonical SMILES for 1-benzofuran;1-benzothiophene;ethane;quinoline is CC.CC.CC.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;ethane;quinoline?
The InChIKey is MVIBYGXKCDJLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H6O.C8H6S.3C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2/h1-7H;2*1-6H;3*1-2H3.
What are the key properties of 1-benzofuran;1-benzothiophene;ethane;quinoline?
1-benzofuran;1-benzothiophene;ethane;quinoline has a molecular weight of 471.71 g/mol, XLogP of 10.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;ethane;quinoline is sourced from PubChem (CID 159682049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).