2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one

C21H30N2O2S — CID 167512708

IUPAC2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one
SMILESCC(C)SC(C)(C)C(C(=O)N1CCCC1C)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H30N2O2S/c1-14(2)26-21(4,5)18(20(25)22-12-8-9-15(22)3)23-13-16-10-6-7-11-17(16)19(23)24/h6-7,10-11,14-15,18H,8-9,12-13H2,1-5H3
InChIKeyUIEFKGJTYXFUEW-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.94
Rot. Bonds5

About 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one

2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one (PubChem CID 167512708) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one
PubChem CID167512708
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one
SMILESCC(C)SC(C)(C)C(C(=O)N1CCCC1C)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H30N2O2S/c1-14(2)26-21(4,5)18(20(25)22-12-8-9-15(22)3)23-13-16-10-6-7-11-17(16)19(23)24/h6-7,10-11,14-15,18H,8-9,12-13H2,1-5H3
InChIKeyUIEFKGJTYXFUEW-UHFFFAOYSA-N
XLogP3.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde
CID 142365191
2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 155954386
3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one
CID 95783533
2-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-3H-isoindol-1-one
CID 20905674
1-[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]piperidine-4-carboxamide
CID 124647529
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
2-[1-(1-acetylpyrrolidine-2-carbonyl)piperidin-4-yl]-3H-isoindol-1-one
CID 134799458
N-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-1,3-dihydroisoindole-2-carboxamide
CID 95612434
2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
CID 123571476

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one (CID 167512708) is 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one is CC(C)SC(C)(C)C(C(=O)N1CCCC1C)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one?
The InChIKey is UIEFKGJTYXFUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-14(2)26-21(4,5)18(20(25)22-12-8-9-15(22)3)23-13-16-10-6-7-11-17(16)19(23)24/h6-7,10-11,14-15,18H,8-9,12-13H2,1-5H3.
What are the key properties of 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one?
2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one has a molecular weight of 374.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 167512708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).