1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene

C68H110N2O5S3 — CID 157198655

IUPAC1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCOC(C)=O.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/C8H6O.C8H6S.C5H5N.C4H8O2.2C4H4O.C4H4S.7C4H10.C3H3NS/c2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-3-6-4(2)5;3*1-2-4-5-3-1;7*1-4(2)3;1-2-5-3-4-1/h2*1-6H;1-5H;3H2,1-2H3;3*1-4H;7*4H,1-3H3;1-3H
InChIKeyAQNTYHZUCMRSKW-UHFFFAOYSA-N
MW1131.84 g/mol
LogP24.07
Rot. Bonds1

About 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene

1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene (PubChem CID 157198655) has the molecular formula C68H110N2O5S3 and a molecular weight of 1131.84 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
PubChem CID157198655
Molecular FormulaC68H110N2O5S3
Molecular Weight1131.84 g/mol
Exact Mass1130.76
IUPAC Name1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCOC(C)=O.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/C8H6O.C8H6S.C5H5N.C4H8O2.2C4H4O.C4H4S.7C4H10.C3H3NS/c2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-3-6-4(2)5;3*1-2-4-5-3-1;7*1-4(2)3;1-2-5-3-4-1/h2*1-6H;1-5H;3H2,1-2H3;3*1-4H;7*4H,1-3H3;1-3H
InChIKeyAQNTYHZUCMRSKW-UHFFFAOYSA-N
XLogP24.07
TPSA91.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.84
LogP ≤ 524.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Phenylfurylthieno[2,3-b]pyridyl-methane
CID 129874477
Ethane;7-methyl-1-benzofuran;4-methylthieno[2,3-b]pyridine
CID 144346690
1-Benzofuran;1-benzothiophene;ethane;ethyl acetate;furan;hexakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
CID 157069235
1-[(E)-3-methylbut-1-enyl]-2-(2-methylpropyl)benzene;3-(3-methylbutyl)-2-(2-methylpropyl)furan;2-(3-methylbutyl)-3-(2-methylpropyl)pyridine;3-(3-methylbutyl)-2-(2-methylpropyl)thiophene;2-(4-methylpentyl)-3-propan-2-yl-2,3-dihydrothiophene;3-(4-methylpentyl)-4-propan-2-ylfuran
CID 157358136
Cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
CID 157439072
Benzene;1-benzofuran;1-benzothiophene;ethane;furan;pyridine;pyrrol-1-ide;rutherfordium;1,3-thiazole;thiophene
CID 157511862
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1,3-xylene
CID 157577463
cyclopenta-1,3-diene;ethane;furan;2-methylpyridine;3-methylpyridine;2H-pyrrole;3H-pyrrole;1,3-thiazole;thiophene;toluene
CID 157694900
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1,4-xylene
CID 157753156
Ethane;furan;5-methyl-1,3-thiazole;pyridine;thiophene;toluene
CID 157777899
dibenzofuran;dibenzothiophene;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene
CID 157786676
1,3-Di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)furan;2,5-di(propan-2-yl)furan;2,5-di(propan-2-yl)pyridine;2,6-di(propan-2-yl)pyridine;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene
CID 157829572

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
The IUPAC name of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene (CID 157198655) is 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
The canonical SMILES for 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCOC(C)=O.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cscn1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
The InChIKey is AQNTYHZUCMRSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.C8H6S.C5H5N.C4H8O2.2C4H4O.C4H4S.7C4H10.C3H3NS/c2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-3-6-4(2)5;3*1-2-4-5-3-1;7*1-4(2)3;1-2-5-3-4-1/h2*1-6H;1-5H;3H2,1-2H3;3*1-4H;7*4H,1-3H3;1-3H.
What are the key properties of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene has a molecular weight of 1131.84 g/mol, XLogP of 24.07, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene is sourced from PubChem (CID 157198655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).