ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate

C23H21N3O5S — CID 118500657

IUPACethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate
SMILESC=C/C(=C\C=C/C)S(=O)(=O)c1cccc(-n2nc(C(=O)OCC)c(=O)c3cccnc32)c1
InChIInChI=1S/C23H21N3O5S/c1-4-7-11-17(5-2)32(29,30)18-12-8-10-16(15-18)26-22-19(13-9-14-24-22)21(27)20(25-26)23(28)31-6-3/h4-5,7-15H,2,6H2,1,3H3/b7-4-,17-11+
InChIKeyFCYZKBIVZXNOSK-NFQUWTNPSA-N
MW451.50 g/mol
LogP3.38
Rot. Bonds7

About ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate

ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate (PubChem CID 118500657) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate
PubChem CID118500657
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Nameethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate
SMILESC=C/C(=C\C=C/C)S(=O)(=O)c1cccc(-n2nc(C(=O)OCC)c(=O)c3cccnc32)c1
InChIInChI=1S/C23H21N3O5S/c1-4-7-11-17(5-2)32(29,30)18-12-8-10-16(15-18)26-22-19(13-9-14-24-22)21(27)20(25-26)23(28)31-6-3/h4-5,7-15H,2,6H2,1,3H3/b7-4-,17-11+
InChIKeyFCYZKBIVZXNOSK-NFQUWTNPSA-N
XLogP3.38
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate (CID 118500657) is ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate is C=C/C(=C\C=C/C)S(=O)(=O)c1cccc(-n2nc(C(=O)OCC)c(=O)c3cccnc32)c1.
What is the InChIKey of ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate?
The InChIKey is FCYZKBIVZXNOSK-NFQUWTNPSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-4-7-11-17(5-2)32(29,30)18-12-8-10-16(15-18)26-22-19(13-9-14-24-22)21(27)20(25-26)23(28)31-6-3/h4-5,7-15H,2,6H2,1,3H3/b7-4-,17-11+.
What are the key properties of ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate?
ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate is sourced from PubChem (CID 118500657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).