4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione

C13H11NO3S — CID 2732786

IUPAC4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione
SMILESO=C1COCC(=O)N1Cc1csc2ccccc12
InChIInChI=1S/C13H11NO3S/c15-12-6-17-7-13(16)14(12)5-9-8-18-11-4-2-1-3-10(9)11/h1-4,8H,5-7H2
InChIKeyJWPMPXUZYRLNSP-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.79
Rot. Bonds2

About 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione

4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione (PubChem CID 2732786) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione
PubChem CID2732786
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione
SMILESO=C1COCC(=O)N1Cc1csc2ccccc12
InChIInChI=1S/C13H11NO3S/c15-12-6-17-7-13(16)14(12)5-9-8-18-11-4-2-1-3-10(9)11/h1-4,8H,5-7H2
InChIKeyJWPMPXUZYRLNSP-UHFFFAOYSA-N
XLogP1.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-4-phenylpiperidine-2,6-dione
CID 2826170
1-(1-benzothiophen-3-ylmethyl)pyridin-2-one
CID 116618456
1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709584
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione
CID 63779093
[1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673840
1-(1-benzothiophen-3-ylmethyl)-3-methylpiperidin-4-one
CID 114500240
1-(1-benzothiophen-3-ylmethyl)-5-bromo-3-methylpyridin-2-one
CID 83133050
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide
CID 86990645
1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine
CID 112747313

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione?
The IUPAC name of 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione (CID 2732786) is 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione is O=C1COCC(=O)N1Cc1csc2ccccc12.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione?
The InChIKey is JWPMPXUZYRLNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-12-6-17-7-13(16)14(12)5-9-8-18-11-4-2-1-3-10(9)11/h1-4,8H,5-7H2.
What are the key properties of 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione?
4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione has a molecular weight of 261.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione is sourced from PubChem (CID 2732786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).