cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene

C54H75N5O2S — CID 157157091

IUPACcumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESCC(C)c1cc2ccccc2o1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn[nH]1.CC(C)n1cccn1
InChIInChI=1S/C11H12O.C9H12.C8H11N.C7H10O.C7H10S.2C6H10N2/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;2*1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-7-8-6/h3-8H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3,(H,7,8)
InChIKeyALYACCMGFVANTL-UHFFFAOYSA-N
MW858.29 g/mol
LogP16.84
Rot. Bonds7

About cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene

cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene (PubChem CID 157157091) has the molecular formula C54H75N5O2S and a molecular weight of 858.29 g/mol. Its IUPAC name is cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene
PubChem CID157157091
Molecular FormulaC54H75N5O2S
Molecular Weight858.29 g/mol
Exact Mass857.56
IUPAC Namecumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESCC(C)c1cc2ccccc2o1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn[nH]1.CC(C)n1cccn1
InChIInChI=1S/C11H12O.C9H12.C8H11N.C7H10O.C7H10S.2C6H10N2/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;2*1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-7-8-6/h3-8H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3,(H,7,8)
InChIKeyALYACCMGFVANTL-UHFFFAOYSA-N
XLogP16.84
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.29
LogP ≤ 516.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene with MolForge

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Related Compounds

5-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-[5-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-1H-pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,3-dihydroisoindol-1-one
CID 169759490
N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide
CID 170098581
3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal
CID 174055481
3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal
CID 174055556
4-(furan-3-yl)-3-thiophen-3-yl-1H-pyrazolo[4,3-c]pyridine
CID 132452775
1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride
CID 10139019
1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone
CID 10139020
(2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-3-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 11511043
(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-thieno[3,2-c]pyrazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 58941607
1-[[6-(furan-3-yl)-5-(3-methyl-2H-thieno[3,2-c]pyrazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 72469944
2-[3-[5-[cyclohexyl(phenoxy)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride
CID 88016618
2-[3-[5-[phenoxy(phenyl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride
CID 88016707

Frequently Asked Questions

What is the IUPAC name of cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene?
The IUPAC name of cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene (CID 157157091) is cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene.
What is the SMILES notation for cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene?
The canonical SMILES for cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene is CC(C)c1cc2ccccc2o1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn[nH]1.CC(C)n1cccn1.
What is the InChIKey of cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene?
The InChIKey is ALYACCMGFVANTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C9H12.C8H11N.C7H10O.C7H10S.2C6H10N2/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;2*1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-7-8-6/h3-8H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3,(H,7,8).
What are the key properties of cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene?
cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene has a molecular weight of 858.29 g/mol, XLogP of 16.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene is sourced from PubChem (CID 157157091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).