3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione

C11H13N3O4S — CID 141124264

IUPAC3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCN1OCCC(N2C(=O)c3csc(N)c3C2=O)O1
InChIInChI=1S/C11H13N3O4S/c1-2-13-17-4-3-7(18-13)14-10(15)6-5-19-9(12)8(6)11(14)16/h5,7H,2-4,12H2,1H3
InChIKeyPLKAUZSNLAFSHT-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.84
Rot. Bonds2

About 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione

3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 141124264) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione
PubChem CID141124264
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCN1OCCC(N2C(=O)c3csc(N)c3C2=O)O1
InChIInChI=1S/C11H13N3O4S/c1-2-13-17-4-3-7(18-13)14-10(15)6-5-19-9(12)8(6)11(14)16/h5,7H,2-4,12H2,1H3
InChIKeyPLKAUZSNLAFSHT-UHFFFAOYSA-N
XLogP0.84
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione (CID 141124264) is 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione is CCN1OCCC(N2C(=O)c3csc(N)c3C2=O)O1.
What is the InChIKey of 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is PLKAUZSNLAFSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-2-13-17-4-3-7(18-13)14-10(15)6-5-19-9(12)8(6)11(14)16/h5,7H,2-4,12H2,1H3.
What are the key properties of 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione?
3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 283.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-ethyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 141124264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).