3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide

C18H20N2O2S — CID 20905682

IUPAC3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide
SMILESCC(C)C(C(=O)NCc1cccs1)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H20N2O2S/c1-12(2)16(17(21)19-10-14-7-5-9-23-14)20-11-13-6-3-4-8-15(13)18(20)22/h3-9,12,16H,10-11H2,1-2H3,(H,19,21)
InChIKeyKWFMKFSUNAAYSB-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.04
Rot. Bonds5

About 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide

3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 20905682) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide
PubChem CID20905682
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide
SMILESCC(C)C(C(=O)NCc1cccs1)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H20N2O2S/c1-12(2)16(17(21)19-10-14-7-5-9-23-14)20-11-13-6-3-4-8-15(13)18(20)22/h3-9,12,16H,10-11H2,1-2H3,(H,19,21)
InChIKeyKWFMKFSUNAAYSB-UHFFFAOYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)pentanamide
CID 92688715
(3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 92690878
(2S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 129490780
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-2-ylethyl)butanamide
CID 71829770
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 91823111
(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 97266909
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
(2R)-3-methyl-N-(3-methyl-1,2-thiazol-5-yl)-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 138019891
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-pyridin-3-ylbutanamide
CID 29131248
(2R)-N-(3-fluorophenyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688661
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide
CID 146107614

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide (CID 20905682) is 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide is CC(C)C(C(=O)NCc1cccs1)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is KWFMKFSUNAAYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12(2)16(17(21)19-10-14-7-5-9-23-14)20-11-13-6-3-4-8-15(13)18(20)22/h3-9,12,16H,10-11H2,1-2H3,(H,19,21).
What are the key properties of 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide?
3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 328.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 20905682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).