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

C74H134N2O5S3 — CID 159834318

IUPAC1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
SMILESC.C.C.C.C.C.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
InChIInChI=1S/C8H6O.C8H6S.C5H5N.C4H8O2.2C4H4O.C4H4S.7C4H10.C3H3NS.6CH4/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;6*1H4
InChIKeyNNWBLKXRGVCGBN-UHFFFAOYSA-N
MW1228.10 g/mol
LogP27.89
Rot. Bonds1

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

1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene (PubChem CID 159834318) has the molecular formula C74H134N2O5S3 and a molecular weight of 1228.10 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
PubChem CID159834318
Molecular FormulaC74H134N2O5S3
Molecular Weight1228.10 g/mol
Exact Mass1226.95
IUPAC Name1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
SMILESC.C.C.C.C.C.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
InChIInChI=1S/C8H6O.C8H6S.C5H5N.C4H8O2.2C4H4O.C4H4S.7C4H10.C3H3NS.6CH4/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;6*1H4
InChIKeyNNWBLKXRGVCGBN-UHFFFAOYSA-N
XLogP27.89
TPSA91.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.10
LogP ≤ 527.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 161155031
3a,7a-dihydro-1,3-benzothiazole;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;oxepine;2-propan-2-yl-1,3,5-triazine;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine
CID 162255909
benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene
CID 167560901
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CID 174866039
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CID 90838293
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CID 161092012

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
The IUPAC name of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene (CID 159834318) is 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
The canonical SMILES for 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene is C.C.C.C.C.C.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;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
The InChIKey is NNWBLKXRGVCGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.C8H6S.C5H5N.C4H8O2.2C4H4O.C4H4S.7C4H10.C3H3NS.6CH4/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;6*1H4.
What are the key properties of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene has a molecular weight of 1228.10 g/mol, XLogP of 27.89, 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;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene is sourced from PubChem (CID 159834318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).