ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate

C24H18FN3O4S — CID 16818819

IUPACethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12
InChIInChI=1S/C24H18FN3O4S/c1-2-32-24(31)21-18-14-33-22(26-19(29)12-11-15-7-4-3-5-8-15)20(18)23(30)28(27-21)17-10-6-9-16(25)13-17/h3-14H,2H2,1H3,(H,26,29)/b12-11+
InChIKeyNNDIHXZKEBYEAR-VAWYXSNFSA-N
MW463.49 g/mol
LogP4.41
Rot. Bonds6

About ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818819) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818819
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC Nameethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12
InChIInChI=1S/C24H18FN3O4S/c1-2-32-24(31)21-18-14-33-22(26-19(29)12-11-15-7-4-3-5-8-15)20(18)23(30)28(27-21)17-10-6-9-16(25)13-17/h3-14H,2H2,1H3,(H,26,29)/b12-11+
InChIKeyNNDIHXZKEBYEAR-VAWYXSNFSA-N
XLogP4.41
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 16818819) is ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is NNDIHXZKEBYEAR-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H18FN3O4S/c1-2-32-24(31)21-18-14-33-22(26-19(29)12-11-15-7-4-3-5-8-15)20(18)23(30)28(27-21)17-10-6-9-16(25)13-17/h3-14H,2H2,1H3,(H,26,29)/b12-11+.
What are the key properties of ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).