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

C13H17N3O4S — CID 141235129

IUPAC5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCCNc1scc2c1C(=O)N([C@]1(C)CCONO1)C2=O
InChIInChI=1S/C13H17N3O4S/c1-3-5-14-10-9-8(7-21-10)11(17)16(12(9)18)13(2)4-6-19-15-20-13/h7,14-15H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyVYOJSBCIAQAOPE-ZDUSSCGKSA-N
MW311.36 g/mol
LogP1.74
Rot. Bonds4

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

5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 141235129) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione
PubChem CID141235129
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione
SMILESCCCNc1scc2c1C(=O)N([C@]1(C)CCONO1)C2=O
InChIInChI=1S/C13H17N3O4S/c1-3-5-14-10-9-8(7-21-10)11(17)16(12(9)18)13(2)4-6-19-15-20-13/h7,14-15H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyVYOJSBCIAQAOPE-ZDUSSCGKSA-N
XLogP1.74
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.74
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 5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione (CID 141235129) is 5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione is CCCNc1scc2c1C(=O)N([C@]1(C)CCONO1)C2=O.
What is the InChIKey of 5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is VYOJSBCIAQAOPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-5-14-10-9-8(7-21-10)11(17)16(12(9)18)13(2)4-6-19-15-20-13/h7,14-15H,3-6H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione?
5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 311.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-methyl-1,3,2-dioxazinan-4-yl]-3-(propylamino)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 141235129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).