2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

C22H25NO3S — CID 175838032

IUPAC2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCc1ccc(CN2C(=O)CCC2CC(=O)OCCSc2ccccc2)cc1
InChIInChI=1S/C22H25NO3S/c1-17-7-9-18(10-8-17)16-23-19(11-12-21(23)24)15-22(25)26-13-14-27-20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3
InChIKeyUHHXFGLAMARJAC-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.21
Rot. Bonds8

About 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (PubChem CID 175838032) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
PubChem CID175838032
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCc1ccc(CN2C(=O)CCC2CC(=O)OCCSc2ccccc2)cc1
InChIInChI=1S/C22H25NO3S/c1-17-7-9-18(10-8-17)16-23-19(11-12-21(23)24)15-22(25)26-13-14-27-20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3
InChIKeyUHHXFGLAMARJAC-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (CID 175838032) is 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is Cc1ccc(CN2C(=O)CCC2CC(=O)OCCSc2ccccc2)cc1.
What is the InChIKey of 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is UHHXFGLAMARJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-17-7-9-18(10-8-17)16-23-19(11-12-21(23)24)15-22(25)26-13-14-27-20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3.
What are the key properties of 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 383.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 175838032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).