2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione

C18H20N2O3S — CID 94782974

IUPAC2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione
SMILESC[C@H](c1cccs1)N(C)C[C@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O3S/c1-12(16-8-5-9-24-16)19(2)10-13(21)11-20-17(22)14-6-3-4-7-15(14)18(20)23/h3-9,12-13,21H,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyYCVODQQNPBBESO-OLZOCXBDSA-N
MW344.44 g/mol
LogP2.40
Rot. Bonds6

About 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione

2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione (PubChem CID 94782974) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione
PubChem CID94782974
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione
SMILESC[C@H](c1cccs1)N(C)C[C@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O3S/c1-12(16-8-5-9-24-16)19(2)10-13(21)11-20-17(22)14-6-3-4-7-15(14)18(20)23/h3-9,12-13,21H,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyYCVODQQNPBBESO-OLZOCXBDSA-N
XLogP2.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione (CID 94782974) is 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione is C[C@H](c1cccs1)N(C)C[C@H](O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione?
The InChIKey is YCVODQQNPBBESO-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12(16-8-5-9-24-16)19(2)10-13(21)11-20-17(22)14-6-3-4-7-15(14)18(20)23/h3-9,12-13,21H,10-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione?
2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione has a molecular weight of 344.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 94782974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).