1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one

C13H13NOS2 — CID 168709584

IUPAC1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1csc2ccccc12
InChIInChI=1S/C13H13NOS2/c15-13-5-10(16)7-14(13)6-9-8-17-12-4-2-1-3-11(9)12/h1-4,8,10,16H,5-7H2
InChIKeyJPIXTFXVEFUPRA-UHFFFAOYSA-N
MW263.39 g/mol
LogP2.93
Rot. Bonds2

About 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one

1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709584) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709584
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1csc2ccccc12
InChIInChI=1S/C13H13NOS2/c15-13-5-10(16)7-14(13)6-9-8-17-12-4-2-1-3-11(9)12/h1-4,8,10,16H,5-7H2
InChIKeyJPIXTFXVEFUPRA-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745
[1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673840
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
1-(1-benzothiophen-3-ylmethyl)-4-phenylpiperidine-2,6-dione
CID 2826170
1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505027
4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione
CID 2732786
1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709083
1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708283
1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709524
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one (CID 168709584) is 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is JPIXTFXVEFUPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c15-13-5-10(16)7-14(13)6-9-8-17-12-4-2-1-3-11(9)12/h1-4,8,10,16H,5-7H2.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one?
1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 263.39 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).