1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene

C106H247N7OS3 — CID 161240233

IUPAC1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene
SMILESC.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.Cn1ccnc1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/C9H9N.C8H6S.C5H7N.2C4H6N2.C4H4O.C4H4S.C3H3NS.29C2H6.7CH4/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-8-7(3-1)5-6-9-8;1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;2*1-2-4-5-3-1;1-2-5-3-4-1;29*1-2;;;;;;;/h2-7H,1H3;1-6H;2-5H,1H3;2*2-4H,1H3;2*1-4H;1-3H;29*1-2H3;7*1H4
InChIKeyUZXBIUOZNRYCEU-UHFFFAOYSA-N
MW1732.39 g/mol
LogP45.33
Rot. Bonds

About 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene

1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene (PubChem CID 161240233) has the molecular formula C106H247N7OS3 and a molecular weight of 1732.39 g/mol. Its IUPAC name is 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene
PubChem CID161240233
Molecular FormulaC106H247N7OS3
Molecular Weight1732.39 g/mol
Exact Mass1730.87
IUPAC Name1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene
SMILESC.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.Cn1ccnc1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/C9H9N.C8H6S.C5H7N.2C4H6N2.C4H4O.C4H4S.C3H3NS.29C2H6.7CH4/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-8-7(3-1)5-6-9-8;1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;2*1-2-4-5-3-1;1-2-5-3-4-1;29*1-2;;;;;;;/h2-7H,1H3;1-6H;2-5H,1H3;2*2-4H,1H3;2*1-4H;1-3H;29*1-2H3;7*1H4
InChIKeyUZXBIUOZNRYCEU-UHFFFAOYSA-N
XLogP45.33
TPSA71.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.39
LogP ≤ 545.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

(5Z)-2-[3-[5-(benzimidazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one
CID 122183069
(5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 122183068
5,6-Dimethylimidazo[2,1-b][1,3]thiazole;1,3-dimethylindazole;1,3-dimethylindole;4-methyl-1-benzofuran
CID 157330839
ethane;furan;methane;methylcyclohexane;3-methylcyclohexene;methylcyclopentane;1-methyl-3,4-dihydro-2H-pyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;1-methylpyrrolidine;2-methyl-1,3-thiazole;2H-tetrazole;thiophene;toluene
CID 157498426
1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;pyrazolo[1,5-a]pyrimidine;tris(pyridine);3H-pyrrole;1,3-thiazole;thiophene
CID 157693162
Ethane;methane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;toluene
CID 157900253
1-benzothiophene;furan;1H-imidazole;1H-indole;piperidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiophene
CID 158393817
cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyridine;1H-indole;1,3,4-oxadiazole;piperidine;pyrazine;1H-pyrazole;pyridazine;bis(pyridine);2H-pyrrole;3H-pyrrole;pyrrolidine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;quinoline;5,6,7,8-tetrahydroimidazo[1,2-a]pyridine;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;thiophene
CID 158536347
1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene
CID 158596319
ethane;furan;1H-imidazole;1H-indole;methane;pyrazine;1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 158829361
1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene
CID 158900507
ethane;furan;1H-imidazole;1H-indole;methane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 159151938

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene?
The IUPAC name of 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene (CID 161240233) is 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene.
What is the SMILES notation for 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene?
The canonical SMILES for 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene is C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.Cn1ccnc1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.c1cscn1.
What is the InChIKey of 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene?
The InChIKey is UZXBIUOZNRYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C8H6S.C5H7N.2C4H6N2.C4H4O.C4H4S.C3H3NS.29C2H6.7CH4/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-8-7(3-1)5-6-9-8;1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;2*1-2-4-5-3-1;1-2-5-3-4-1;29*1-2;;;;;;;/h2-7H,1H3;1-6H;2-5H,1H3;2*2-4H,1H3;2*1-4H;1-3H;29*1-2H3;7*1H4.
What are the key properties of 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene?
1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene has a molecular weight of 1732.39 g/mol, XLogP of 45.33, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;ethane;furan;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyrrole;1,3-thiazole;thiophene is sourced from PubChem (CID 161240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).