2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C25H28N2O2S — CID 145031729

IUPAC2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cc(C#N)ccc3N3[C@@H]4CCC[C@H]3CC4)c(C(=O)O)c2C1
InChIInChI=1S/C25H28N2O2S/c1-25(2)11-10-21-19(13-25)22(24(28)29)23(30-21)18-12-15(14-26)6-9-20(18)27-16-4-3-5-17(27)8-7-16/h6,9,12,16-17H,3-5,7-8,10-11,13H2,1-2H3,(H,28,29)/t16-,17+
InChIKeyFNEYJHKOZMZIEF-CALCHBBNSA-N
MW420.58 g/mol
LogP6.02
Rot. Bonds3

About 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031729) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID145031729
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cc(C#N)ccc3N3[C@@H]4CCC[C@H]3CC4)c(C(=O)O)c2C1
InChIInChI=1S/C25H28N2O2S/c1-25(2)11-10-21-19(13-25)22(24(28)29)23(30-21)18-12-15(14-26)6-9-20(18)27-16-4-3-5-17(27)8-7-16/h6,9,12,16-17H,3-5,7-8,10-11,13H2,1-2H3,(H,28,29)/t16-,17+
InChIKeyFNEYJHKOZMZIEF-CALCHBBNSA-N
XLogP6.02
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403309
2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399009
2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398926
2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031631
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763
3-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)-4-(5-sulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)benzonitrile
CID 130239535
2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398825
2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403092
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344
5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031655
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 145031729) is 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3cc(C#N)ccc3N3[C@@H]4CCC[C@H]3CC4)c(C(=O)O)c2C1.
What is the InChIKey of 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is FNEYJHKOZMZIEF-CALCHBBNSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-25(2)11-10-21-19(13-25)22(24(28)29)23(30-21)18-12-15(14-26)6-9-20(18)27-16-4-3-5-17(27)8-7-16/h6,9,12,16-17H,3-5,7-8,10-11,13H2,1-2H3,(H,28,29)/t16-,17+.
What are the key properties of 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 420.58 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).