1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C13H13NO3S2 — CID 168670828

IUPAC1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H13NO3S2/c15-13-5-9(7-18)6-14(13)11-8-19(16,17)12-4-2-1-3-10(11)12/h1-4,8-9,18H,5-7H2
InChIKeyKUEDAIVYZZVTTD-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.55
Rot. Bonds2

About 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670828) has the molecular formula C13H13NO3S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670828
Molecular FormulaC13H13NO3S2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Name1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H13NO3S2/c15-13-5-9(7-18)6-14(13)11-8-19(16,17)12-4-2-1-3-10(11)12/h1-4,8-9,18H,5-7H2
InChIKeyKUEDAIVYZZVTTD-UHFFFAOYSA-N
XLogP1.55
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one 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

1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672013
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671773
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670786
1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672180

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670828) is 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1C1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is KUEDAIVYZZVTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c15-13-5-9(7-18)6-14(13)11-8-19(16,17)12-4-2-1-3-10(11)12/h1-4,8-9,18H,5-7H2.
What are the key properties of 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 295.38 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).