2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide

C16H18N2O4S — CID 90584319

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide
SMILESCOC1(CNC(=O)CN2C(=O)c3ccccc3C2=O)CCSC1
InChIInChI=1S/C16H18N2O4S/c1-22-16(6-7-23-10-16)9-17-13(19)8-18-14(20)11-4-2-3-5-12(11)15(18)21/h2-5H,6-10H2,1H3,(H,17,19)
InChIKeyYZNLKNBIXPFTSV-UHFFFAOYSA-N
MW334.40 g/mol
LogP0.92
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide (PubChem CID 90584319) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide
PubChem CID90584319
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide
SMILESCOC1(CNC(=O)CN2C(=O)c3ccccc3C2=O)CCSC1
InChIInChI=1S/C16H18N2O4S/c1-22-16(6-7-23-10-16)9-17-13(19)8-18-14(20)11-4-2-3-5-12(11)15(18)21/h2-5H,6-10H2,1H3,(H,17,19)
InChIKeyYZNLKNBIXPFTSV-UHFFFAOYSA-N
XLogP0.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3S,4R)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 73345835
(3R)-N-(3-methoxypropyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17576466
(3R)-N-(2-methylpropyl)-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17577040
4-[(phenylcarbonyl)amino]tetrahydrothiophen-3-yl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 4563378
(3R)-2,2-dimethyl-N-[3-(morpholin-4-yl)propyl]-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 665757
(3R)-5-oxo-N-((tetrahydrofuran-2-yl)methyl)-2,3,5,9b-tetrahydrothiazolo[2,3-a]isoindole-3-carboxamide
CID 665829
2-(1,3-dioxoisoindol-2-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 2228801
2-(1,3-dioxoisoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4882044
2-[(2,2-diamino-1,3-oxathiolan-5-yl)methyl]-1H-isoindole-1,3(2H)-dione
CID 6603507
3-(Benzylsulfanyl)-N-cyclohexyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 15945575
(2R)-3-(benzylthio)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 16187999
3-(Benzylsulfanyl)-N-(2,2-dimethoxyethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 16193335

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide (CID 90584319) is 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide is COC1(CNC(=O)CN2C(=O)c3ccccc3C2=O)CCSC1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide?
The InChIKey is YZNLKNBIXPFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-22-16(6-7-23-10-16)9-17-13(19)8-18-14(20)11-4-2-3-5-12(11)15(18)21/h2-5H,6-10H2,1H3,(H,17,19).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide has a molecular weight of 334.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide is sourced from PubChem (CID 90584319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).