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

C26H23N3O4S — CID 16819432

IUPACethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12
InChIInChI=1S/C26H23N3O4S/c1-4-33-26(32)23-20-15-34-24(27-21(30)13-11-18-8-6-5-7-9-18)22(20)25(31)29(28-23)19-12-10-16(2)17(3)14-19/h5-15H,4H2,1-3H3,(H,27,30)/b13-11+
InChIKeyNOECWTANXZHTRB-ACCUITESSA-N
MW473.55 g/mol
LogP4.89
Rot. Bonds6

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

ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819432) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819432
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Nameethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12
InChIInChI=1S/C26H23N3O4S/c1-4-33-26(32)23-20-15-34-24(27-21(30)13-11-18-8-6-5-7-9-18)22(20)25(31)29(28-23)19-12-10-16(2)17(3)14-19/h5-15H,4H2,1-3H3,(H,27,30)/b13-11+
InChIKeyNOECWTANXZHTRB-ACCUITESSA-N
XLogP4.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.89
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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Related Compounds

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-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 6031596
ethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4188854
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 5-(4-chlorobutanoylamino)-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819383
ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819368
ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818874
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(2-methoxyphenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819441
ethyl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818695
ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16812343
ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819429
ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 16819432) is ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12.
What is the InChIKey of ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is NOECWTANXZHTRB-ACCUITESSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-4-33-26(32)23-20-15-34-24(27-21(30)13-11-18-8-6-5-7-9-18)22(20)25(31)29(28-23)19-12-10-16(2)17(3)14-19/h5-15H,4H2,1-3H3,(H,27,30)/b13-11+.
What are the key properties of ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).