2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione

C21H17N3O3S — CID 9359836

IUPAC2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1/N=C\c1ccc(N2CCOCC2)s1
InChIInChI=1S/C21H17N3O3S/c25-20-16-5-1-3-14-4-2-6-17(19(14)16)21(26)24(20)22-13-15-7-8-18(28-15)23-9-11-27-12-10-23/h1-8,13H,9-12H2/b22-13-
InChIKeyFMZKDTMOQLBLMX-XKZIYDEJSA-N
MW391.45 g/mol
LogP3.37
Rot. Bonds3

About 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione

2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 9359836) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
PubChem CID9359836
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1/N=C\c1ccc(N2CCOCC2)s1
InChIInChI=1S/C21H17N3O3S/c25-20-16-5-1-3-14-4-2-6-17(19(14)16)21(26)24(20)22-13-15-7-8-18(28-15)23-9-11-27-12-10-23/h1-8,13H,9-12H2/b22-13-
InChIKeyFMZKDTMOQLBLMX-XKZIYDEJSA-N
XLogP3.37
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione (CID 9359836) is 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1/N=C\c1ccc(N2CCOCC2)s1.
What is the InChIKey of 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is FMZKDTMOQLBLMX-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-20-16-5-1-3-14-4-2-6-17(19(14)16)21(26)24(20)22-13-15-7-8-18(28-15)23-9-11-27-12-10-23/h1-8,13H,9-12H2/b22-13-.
What are the key properties of 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 391.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 9359836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).