2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

C22H23F2NO3S — CID 171519859

IUPAC2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCc1ccc(SCCOC(=O)CC2CCC(=O)N2Cc2cccc(F)c2F)cc1
InChIInChI=1S/C22H23F2NO3S/c1-15-5-8-18(9-6-15)29-12-11-28-21(27)13-17-7-10-20(26)25(17)14-16-3-2-4-19(23)22(16)24/h2-6,8-9,17H,7,10-14H2,1H3
InChIKeyGODKEHUWPWARAM-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.49
Rot. Bonds8

About 2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (PubChem CID 171519859) has the molecular formula C22H23F2NO3S and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
PubChem CID171519859
Molecular FormulaC22H23F2NO3S
Molecular Weight419.49 g/mol
Exact Mass419.14
IUPAC Name2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCc1ccc(SCCOC(=O)CC2CCC(=O)N2Cc2cccc(F)c2F)cc1
InChIInChI=1S/C22H23F2NO3S/c1-15-5-8-18(9-6-15)29-12-11-28-21(27)13-17-7-10-20(26)25(17)14-16-3-2-4-19(23)22(16)24/h2-6,8-9,17H,7,10-14H2,1H3
InChIKeyGODKEHUWPWARAM-UHFFFAOYSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.49
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-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of 2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (CID 171519859) is 2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for 2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is Cc1ccc(SCCOC(=O)CC2CCC(=O)N2Cc2cccc(F)c2F)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is GODKEHUWPWARAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3S/c1-15-5-8-18(9-6-15)29-12-11-28-21(27)13-17-7-10-20(26)25(17)14-16-3-2-4-19(23)22(16)24/h2-6,8-9,17H,7,10-14H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 419.49 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 171519859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).