4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile

C14H14N2OS — CID 68968460

IUPAC4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
SMILESC[C@@H]1[C@@H](O)CCN1c1ccc(C#N)c2sccc12
InChIInChI=1S/C14H14N2OS/c1-9-13(17)4-6-16(9)12-3-2-10(8-15)14-11(12)5-7-18-14/h2-3,5,7,9,13,17H,4,6H2,1H3/t9-,13+/m1/s1
InChIKeyHBYAZWBIXNTTRA-RNCFNFMXSA-N
MW258.35 g/mol
LogP2.73
Rot. Bonds1

About 4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile

4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile (PubChem CID 68968460) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
PubChem CID68968460
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
SMILESC[C@@H]1[C@@H](O)CCN1c1ccc(C#N)c2sccc12
InChIInChI=1S/C14H14N2OS/c1-9-13(17)4-6-16(9)12-3-2-10(8-15)14-11(12)5-7-18-14/h2-3,5,7,9,13,17H,4,6H2,1H3/t9-,13+/m1/s1
InChIKeyHBYAZWBIXNTTRA-RNCFNFMXSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile?
The IUPAC name of 4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile (CID 68968460) is 4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile is C[C@@H]1[C@@H](O)CCN1c1ccc(C#N)c2sccc12.
What is the InChIKey of 4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile?
The InChIKey is HBYAZWBIXNTTRA-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-9-13(17)4-6-16(9)12-3-2-10(8-15)14-11(12)5-7-18-14/h2-3,5,7,9,13,17H,4,6H2,1H3/t9-,13+/m1/s1.
What are the key properties of 4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile?
4-[(2R,3S)-3-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-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 68968460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).