2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C23H27N3O3S — CID 130403309

IUPAC2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cc(C#N)ccc3N3CCC[C@@H]3CON)c(C(=O)O)c2C1
InChIInChI=1S/C23H27N3O3S/c1-23(2)8-7-19-17(11-23)20(22(27)28)21(30-19)16-10-14(12-24)5-6-18(16)26-9-3-4-15(26)13-29-25/h5-6,10,15H,3-4,7-9,11,13,25H2,1-2H3,(H,27,28)/t15-/m1/s1
InChIKeyZSOIDRXVJKGRLM-OAHLLOKOSA-N
MW425.55 g/mol
LogP4.36
Rot. Bonds5

About 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403309) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403309
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cc(C#N)ccc3N3CCC[C@@H]3CON)c(C(=O)O)c2C1
InChIInChI=1S/C23H27N3O3S/c1-23(2)8-7-19-17(11-23)20(22(27)28)21(30-19)16-10-14(12-24)5-6-18(16)26-9-3-4-15(26)13-29-25/h5-6,10,15H,3-4,7-9,11,13,25H2,1-2H3,(H,27,28)/t15-/m1/s1
InChIKeyZSOIDRXVJKGRLM-OAHLLOKOSA-N
XLogP4.36
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398825
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 130239951
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403309) is 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3cc(C#N)ccc3N3CCC[C@@H]3CON)c(C(=O)O)c2C1.
What is the InChIKey of 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is ZSOIDRXVJKGRLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-23(2)8-7-19-17(11-23)20(22(27)28)21(30-19)16-10-14(12-24)5-6-18(16)26-9-3-4-15(26)13-29-25/h5-6,10,15H,3-4,7-9,11,13,25H2,1-2H3,(H,27,28)/t15-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 425.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).