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

C25H21N3O5S — CID 6031596

IUPACethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12
InChIInChI=1S/C25H21N3O5S/c1-3-33-25(31)22-19-15-34-23(26-20(29)14-9-16-7-5-4-6-8-16)21(19)24(30)28(27-22)17-10-12-18(32-2)13-11-17/h4-15H,3H2,1-2H3,(H,26,29)/b14-9+
InChIKeyMDRXKKCIKLZBAN-NTEUORMPSA-N
MW475.53 g/mol
LogP4.28
Rot. Bonds7

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

ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 6031596) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID6031596
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Nameethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12
InChIInChI=1S/C25H21N3O5S/c1-3-33-25(31)22-19-15-34-23(26-20(29)14-9-16-7-5-4-6-8-16)21(19)24(30)28(27-22)17-10-12-18(32-2)13-11-17/h4-15H,3H2,1-2H3,(H,26,29)/b14-9+
InChIKeyMDRXKKCIKLZBAN-NTEUORMPSA-N
XLogP4.28
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4188854
ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819432
ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4046592
ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818819
ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 6165658
ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4600424
ethyl 3-(4-methoxyphenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5059776
ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16812343
ethyl 5-[(3,5-dimethoxybenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3648273
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4570314
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 6031596) is ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is MDRXKKCIKLZBAN-NTEUORMPSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-3-33-25(31)22-19-15-34-23(26-20(29)14-9-16-7-5-4-6-8-16)21(19)24(30)28(27-22)17-10-12-18(32-2)13-11-17/h4-15H,3H2,1-2H3,(H,26,29)/b14-9+.
What are the key properties of ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 475.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 6031596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).