1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene

C86H139N5O3S4 — CID 158367354

IUPAC1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2sccc2c1.c1ccncc1.c1ccsc1.c1cscn1.c1csnn1
InChIInChI=1S/C8H7N.C8H8O2.C8H8O.C8H6S.C5H5N.8C5H12.C4H4S.C3H3NS.C2H2N2S/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;8*1-5(2,3)4;1-2-4-5-3-1;1-2-5-3-4-1;1-2-5-4-3-1/h1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H;8*1-4H3;1-4H;1-3H;1-2H
InChIKeyGUEPVICINUZFLQ-UHFFFAOYSA-N
MW1419.36 g/mol
LogP29.08
Rot. Bonds

About 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene

1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene (PubChem CID 158367354) has the molecular formula C86H139N5O3S4 and a molecular weight of 1419.36 g/mol. Its IUPAC name is 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene
PubChem CID158367354
Molecular FormulaC86H139N5O3S4
Molecular Weight1419.36 g/mol
Exact Mass1417.98
IUPAC Name1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2sccc2c1.c1ccncc1.c1ccsc1.c1cscn1.c1csnn1
InChIInChI=1S/C8H7N.C8H8O2.C8H8O.C8H6S.C5H5N.8C5H12.C4H4S.C3H3NS.C2H2N2S/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;8*1-5(2,3)4;1-2-4-5-3-1;1-2-5-3-4-1;1-2-5-4-3-1/h1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H;8*1-4H3;1-4H;1-3H;1-2H
InChIKeyGUEPVICINUZFLQ-UHFFFAOYSA-N
XLogP29.08
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.36
LogP ≤ 529.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene with MolForge

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Related Compounds

1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2lambda6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline
CID 158423522
1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline
CID 159762603
1,2-Benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole
CID 159899764
1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2lambda6,1,3-benzothiadiazole 2-oxide;naphthalene;1,2,3,4-tetrahydroquinoline
CID 160102610
1,3-Benzodioxole;6-tert-butyl-3a,6a-dihydrothieno[2,3-d][1,3]thiazole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;1,2-dihydroquinoline;tris(2-methylpropane)
CID 160918390
Benzene;2,3-dihydro-1,4-benzodioxine;ethane;1-methylindazole;heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylindazole;1-propan-2-ylpyrazole;pyridine;quinoline;1,3-thiazole
CID 160957117
1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;1H-indole;octakis(2-methylpropane);pyridine;thiadiazole;1,3-thiazole;thiophene
CID 164045448

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene?
The IUPAC name of 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene (CID 158367354) is 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene.
What is the SMILES notation for 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene?
The canonical SMILES for 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2sccc2c1.c1ccncc1.c1ccsc1.c1cscn1.c1csnn1.
What is the InChIKey of 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene?
The InChIKey is GUEPVICINUZFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H8O2.C8H8O.C8H6S.C5H5N.8C5H12.C4H4S.C3H3NS.C2H2N2S/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;8*1-5(2,3)4;1-2-4-5-3-1;1-2-5-3-4-1;1-2-5-4-3-1/h1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H;8*1-4H3;1-4H;1-3H;1-2H.
What are the key properties of 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene?
1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene has a molecular weight of 1419.36 g/mol, XLogP of 29.08, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 158367354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).