1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione

C22H21NO4S2 — CID 178178341

IUPAC1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
SMILESCC(=O)CCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C22H21NO4S2/c1-16(24)12-14-27-15-13-23-21(25)19(28-17-8-4-2-5-9-17)20(22(23)26)29-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3
InChIKeyQRLXVNIUFMIHLU-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.15
Rot. Bonds10

About 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione

1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione (PubChem CID 178178341) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
PubChem CID178178341
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Name1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
SMILESCC(=O)CCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C22H21NO4S2/c1-16(24)12-14-27-15-13-23-21(25)19(28-17-8-4-2-5-9-17)20(22(23)26)29-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3
InChIKeyQRLXVNIUFMIHLU-UHFFFAOYSA-N
XLogP4.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione (CID 178178341) is 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione is CC(=O)CCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The InChIKey is QRLXVNIUFMIHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-16(24)12-14-27-15-13-23-21(25)19(28-17-8-4-2-5-9-17)20(22(23)26)29-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3.
What are the key properties of 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione has a molecular weight of 427.55 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 178178341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).