ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate

C20H21NO3S — CID 25246586

IUPACethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1c2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-2-24-18(22)14-25-20-17-11-7-6-10-16(17)19(23)21(20)13-12-15-8-4-3-5-9-15/h3-11,20H,2,12-14H2,1H3
InChIKeyBGVKCVQXFSHIDI-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.68
Rot. Bonds7

About ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate

ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate (PubChem CID 25246586) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate
PubChem CID25246586
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Nameethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1c2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-2-24-18(22)14-25-20-17-11-7-6-10-16(17)19(23)21(20)13-12-15-8-4-3-5-9-15/h3-11,20H,2,12-14H2,1H3
InChIKeyBGVKCVQXFSHIDI-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate (CID 25246586) is ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate is CCOC(=O)CSC1c2ccccc2C(=O)N1CCc1ccccc1.
What is the InChIKey of ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate?
The InChIKey is BGVKCVQXFSHIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-2-24-18(22)14-25-20-17-11-7-6-10-16(17)19(23)21(20)13-12-15-8-4-3-5-9-15/h3-11,20H,2,12-14H2,1H3.
What are the key properties of ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate?
ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate has a molecular weight of 355.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-oxo-2-(2-phenylethyl)-1H-isoindol-1-yl]sulfanyl]acetate is sourced from PubChem (CID 25246586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).