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

C12H15N3O4S — CID 141235149

IUPAC3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCNc1scc2c1C(=O)N(C1(C)CCONO1)C2=O
InChIInChI=1S/C12H15N3O4S/c1-3-13-9-8-7(6-20-9)10(16)15(11(8)17)12(2)4-5-18-14-19-12/h6,13-14H,3-5H2,1-2H3
InChIKeySZIYJGGJQORSHE-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.35
Rot. Bonds3

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

3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 141235149) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione
PubChem CID141235149
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCNc1scc2c1C(=O)N(C1(C)CCONO1)C2=O
InChIInChI=1S/C12H15N3O4S/c1-3-13-9-8-7(6-20-9)10(16)15(11(8)17)12(2)4-5-18-14-19-12/h6,13-14H,3-5H2,1-2H3
InChIKeySZIYJGGJQORSHE-UHFFFAOYSA-N
XLogP1.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
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-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione (CID 141235149) is 3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione is CCNc1scc2c1C(=O)N(C1(C)CCONO1)C2=O.
What is the InChIKey of 3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is SZIYJGGJQORSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-3-13-9-8-7(6-20-9)10(16)15(11(8)17)12(2)4-5-18-14-19-12/h6,13-14H,3-5H2,1-2H3.
What are the key properties of 3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione?
3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 297.34 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-5-(4-methyl-1,3,2-dioxazinan-4-yl)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 141235149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).