1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one

C16H21NO2S — CID 71863224

IUPAC1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one
SMILESCCOc1ccccc1CSC1CCN(C2CC2)C1=O
InChIInChI=1S/C16H21NO2S/c1-2-19-14-6-4-3-5-12(14)11-20-15-9-10-17(16(15)18)13-7-8-13/h3-6,13,15H,2,7-11H2,1H3
InChIKeySQBXOPGWMMSKMJ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.08
Rot. Bonds6

About 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one

1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one (PubChem CID 71863224) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one
PubChem CID71863224
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one
SMILESCCOc1ccccc1CSC1CCN(C2CC2)C1=O
InChIInChI=1S/C16H21NO2S/c1-2-19-14-6-4-3-5-12(14)11-20-15-9-10-17(16(15)18)13-7-8-13/h3-6,13,15H,2,7-11H2,1H3
InChIKeySQBXOPGWMMSKMJ-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one?
The IUPAC name of 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one (CID 71863224) is 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one?
The canonical SMILES for 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one is CCOc1ccccc1CSC1CCN(C2CC2)C1=O.
What is the InChIKey of 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one?
The InChIKey is SQBXOPGWMMSKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-19-14-6-4-3-5-12(14)11-20-15-9-10-17(16(15)18)13-7-8-13/h3-6,13,15H,2,7-11H2,1H3.
What are the key properties of 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one?
1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one has a molecular weight of 291.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one is sourced from PubChem (CID 71863224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).