3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile

C13H10N2O2S — CID 168710296

IUPAC3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1N1CC(S)CC1=O
InChIInChI=1S/C13H10N2O2S/c14-6-11-13(15-7-8(18)5-12(15)16)9-3-1-2-4-10(9)17-11/h1-4,8,18H,5,7H2
InChIKeyLQWXIDTUHXKSFA-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.34
Rot. Bonds1

About 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile

3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile (PubChem CID 168710296) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile
PubChem CID168710296
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1N1CC(S)CC1=O
InChIInChI=1S/C13H10N2O2S/c14-6-11-13(15-7-8(18)5-12(15)16)9-3-1-2-4-10(9)17-11/h1-4,8,18H,5,7H2
InChIKeyLQWXIDTUHXKSFA-UHFFFAOYSA-N
XLogP2.34
TPSA57.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile (CID 168710296) is 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile is N#Cc1oc2ccccc2c1N1CC(S)CC1=O.
What is the InChIKey of 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile?
The InChIKey is LQWXIDTUHXKSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c14-6-11-13(15-7-8(18)5-12(15)16)9-3-1-2-4-10(9)17-11/h1-4,8,18H,5,7H2.
What are the key properties of 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile?
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 168710296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).