4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione

C13H11N3O2S — CID 66386937

IUPAC4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione
SMILESNc1ccsc1CN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C13H11N3O2S/c14-8-4-5-19-10(8)6-16-12(17)7-2-1-3-9(15)11(7)13(16)18/h1-5H,6,14-15H2
InChIKeyRYONQEYZAFKSEG-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.71
Rot. Bonds2

About 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione

4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione (PubChem CID 66386937) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione
PubChem CID66386937
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione
SMILESNc1ccsc1CN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C13H11N3O2S/c14-8-4-5-19-10(8)6-16-12(17)7-2-1-3-9(15)11(7)13(16)18/h1-5H,6,14-15H2
InChIKeyRYONQEYZAFKSEG-UHFFFAOYSA-N
XLogP1.71
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione (CID 66386937) is 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione is Nc1ccsc1CN1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is RYONQEYZAFKSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-8-4-5-19-10(8)6-16-12(17)7-2-1-3-9(15)11(7)13(16)18/h1-5H,6,14-15H2.
What are the key properties of 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione?
4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 273.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 66386937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).