4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione

C18H13N3O3S — CID 7114844

IUPAC4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(N1CCOCC1)c1nsnc21
InChIInChI=1S/C18H13N3O3S/c22-17-10-3-1-2-4-11(10)18(23)14-12(17)9-13(15-16(14)20-25-19-15)21-5-7-24-8-6-21/h1-4,9H,5-8H2
InChIKeyHTMGTMPTISIEEQ-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.30
Rot. Bonds1

About 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione

4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione (PubChem CID 7114844) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione.

Molecular Properties

Compound Name4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione
PubChem CID7114844
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(N1CCOCC1)c1nsnc21
InChIInChI=1S/C18H13N3O3S/c22-17-10-3-1-2-4-11(10)18(23)14-12(17)9-13(15-16(14)20-25-19-15)21-5-7-24-8-6-21/h1-4,9H,5-8H2
InChIKeyHTMGTMPTISIEEQ-UHFFFAOYSA-N
XLogP2.30
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione?
The IUPAC name of 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione (CID 7114844) is 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione.
What is the SMILES notation for 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione?
The canonical SMILES for 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1cc(N1CCOCC1)c1nsnc21.
What is the InChIKey of 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione?
The InChIKey is HTMGTMPTISIEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c22-17-10-3-1-2-4-11(10)18(23)14-12(17)9-13(15-16(14)20-25-19-15)21-5-7-24-8-6-21/h1-4,9H,5-8H2.
What are the key properties of 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione?
4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione has a molecular weight of 351.39 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylnaphtho[3,2-e][2,1,3]benzothiadiazole-6,11-dione is sourced from PubChem (CID 7114844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).