4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile

C14H14N2OS — CID 68968874

IUPAC4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
SMILESC[C@H]1C[C@H](O)CN1c1ccc(C#N)c2sccc12
InChIInChI=1S/C14H14N2OS/c1-9-6-11(17)8-16(9)13-3-2-10(7-15)14-12(13)4-5-18-14/h2-5,9,11,17H,6,8H2,1H3/t9-,11-/m0/s1
InChIKeyCKMYKIPPAUXECY-ONGXEEELSA-N
MW258.35 g/mol
LogP2.73
Rot. Bonds1

About 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile

4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile (PubChem CID 68968874) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
PubChem CID68968874
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
SMILESC[C@H]1C[C@H](O)CN1c1ccc(C#N)c2sccc12
InChIInChI=1S/C14H14N2OS/c1-9-6-11(17)8-16(9)13-3-2-10(7-15)14-12(13)4-5-18-14/h2-5,9,11,17H,6,8H2,1H3/t9-,11-/m0/s1
InChIKeyCKMYKIPPAUXECY-ONGXEEELSA-N
XLogP2.73
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile 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

4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
CID 68968460
4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
CID 68713644
4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707389
4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707777
4-methoxy-1-benzothiophene-7-carbonitrile
CID 68709277
7-methyl-1-benzothiophene-4-carbonitrile
CID 129152036
4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile
CID 68711369
2-bromo-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 107276480
7-chloro-1-benzothiophene-4-carbonitrile
CID 130063068
7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 162352285
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 66055442
N-(3-cyanothiophen-2-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898672

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile?
The IUPAC name of 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile (CID 68968874) is 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile is C[C@H]1C[C@H](O)CN1c1ccc(C#N)c2sccc12.
What is the InChIKey of 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile?
The InChIKey is CKMYKIPPAUXECY-ONGXEEELSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-9-6-11(17)8-16(9)13-3-2-10(7-15)14-12(13)4-5-18-14/h2-5,9,11,17H,6,8H2,1H3/t9-,11-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile?
4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 68968874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).