2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one

C23H22N6O4S2 — CID 89388381

IUPAC2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
SMILESC=CCn1nc(-c2cccs2)c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2c1=O
InChIInChI=1S/C23H22N6O4S2/c1-2-9-29-22(30)18-15-24-23(26-20(18)21(27-29)19-4-3-14-34-19)25-16-5-7-17(8-6-16)35(31,32)28-10-12-33-13-11-28/h2-8,14-15H,1,9-13H2,(H,24,25,26)
InChIKeyHBILXUVCJJYHAN-UHFFFAOYSA-N
MW510.60 g/mol
LogP2.87
Rot. Bonds7

About 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one

2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one (PubChem CID 89388381) has the molecular formula C23H22N6O4S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
PubChem CID89388381
Molecular FormulaC23H22N6O4S2
Molecular Weight510.60 g/mol
Exact Mass510.11
IUPAC Name2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
SMILESC=CCn1nc(-c2cccs2)c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2c1=O
InChIInChI=1S/C23H22N6O4S2/c1-2-9-29-22(30)18-15-24-23(26-20(18)21(27-29)19-4-3-14-34-19)25-16-5-7-17(8-6-16)35(31,32)28-10-12-33-13-11-28/h2-8,14-15H,1,9-13H2,(H,24,25,26)
InChIKeyHBILXUVCJJYHAN-UHFFFAOYSA-N
XLogP2.87
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one (CID 89388381) is 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one is C=CCn1nc(-c2cccs2)c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2c1=O.
What is the InChIKey of 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?
The InChIKey is HBILXUVCJJYHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S2/c1-2-9-29-22(30)18-15-24-23(26-20(18)21(27-29)19-4-3-14-34-19)25-16-5-7-17(8-6-16)35(31,32)28-10-12-33-13-11-28/h2-8,14-15H,1,9-13H2,(H,24,25,26).
What are the key properties of 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?
2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one has a molecular weight of 510.60 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 89388381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).