2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione

C16H16N2O2S — CID 53392518

IUPAC2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione
SMILESCN1C(=O)c2cccc(CNCCc3cccs3)c2C1=O
InChIInChI=1S/C16H16N2O2S/c1-18-15(19)13-6-2-4-11(14(13)16(18)20)10-17-8-7-12-5-3-9-21-12/h2-6,9,17H,7-8,10H2,1H3
InChIKeyGRJMFXVNIFVRPC-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.31
Rot. Bonds5

About 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione

2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione (PubChem CID 53392518) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione
PubChem CID53392518
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione
SMILESCN1C(=O)c2cccc(CNCCc3cccs3)c2C1=O
InChIInChI=1S/C16H16N2O2S/c1-18-15(19)13-6-2-4-11(14(13)16(18)20)10-17-8-7-12-5-3-9-21-12/h2-6,9,17H,7-8,10H2,1H3
InChIKeyGRJMFXVNIFVRPC-UHFFFAOYSA-N
XLogP2.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Acetylthiophen-3-yl)methyl]-1h-isoindole-1,3(2h)-dione
CID 778779
N-[2-(dimethylamino)-2-phenylethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786487
3-Oxo-2-propyl-N-[1-(thiophen-2-YL)ethyl]-2,3-dihydro-1H-isoindole-4-carboxamide
CID 9551005
2-Cyclohexyl-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 20855286
N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thien-2-ylmethyl)isoindoline-1-carboxamide
CID 3558177
N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626
2-[(1R,2R)-2-(Aminomethyl)-1-(2-thienyl)cyclopropanecarbonyl] isoindoline
CID 24743352
3-oxo-2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-isoindole-4-carboxamide
CID 73776938
3-oxo-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-isoindole-4-carboxamide
CID 73776942
N-[1-(3,4-dimethylphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 2933240
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 2447993
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 4797153

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione (CID 53392518) is 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione is CN1C(=O)c2cccc(CNCCc3cccs3)c2C1=O.
What is the InChIKey of 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione?
The InChIKey is GRJMFXVNIFVRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-18-15(19)13-6-2-4-11(14(13)16(18)20)10-17-8-7-12-5-3-9-21-12/h2-6,9,17H,7-8,10H2,1H3.
What are the key properties of 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione?
2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione has a molecular weight of 300.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 53392518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).