2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid

C17H18N2O6S — CID 151379505

IUPAC2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
SMILESO=C(O)COCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H18N2O6S/c20-14-5-4-12(16(23)18-14)19-8-11-10(17(19)24)2-1-3-13(11)26-7-6-25-9-15(21)22/h1-3,12H,4-9H2,(H,21,22)(H,18,20,23)
InChIKeyOSCOYAKMGPHLLQ-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.64
Rot. Bonds7

About 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid

2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid (PubChem CID 151379505) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
PubChem CID151379505
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
SMILESO=C(O)COCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H18N2O6S/c20-14-5-4-12(16(23)18-14)19-8-11-10(17(19)24)2-1-3-13(11)26-7-6-25-9-15(21)22/h1-3,12H,4-9H2,(H,21,22)(H,18,20,23)
InChIKeyOSCOYAKMGPHLLQ-UHFFFAOYSA-N
XLogP0.64
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid with MolForge

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Related Compounds

3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153351918
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
2-[2-[2-[[4-(2,6-dioxopiperidin-3-yl)-3,5-dihydro-1H-2,4-benzoxazepin-6-yl]sulfanyl]ethoxy]ethoxy]acetic acid
CID 155400572
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid (CID 151379505) is 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid is O=C(O)COCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid?
The InChIKey is OSCOYAKMGPHLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c20-14-5-4-12(16(23)18-14)19-8-11-10(17(19)24)2-1-3-13(11)26-7-6-25-9-15(21)22/h1-3,12H,4-9H2,(H,21,22)(H,18,20,23).
What are the key properties of 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid?
2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid has a molecular weight of 378.41 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid is sourced from PubChem (CID 151379505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).