ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

C22H24ClN3O4S — CID 16818546

IUPACethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)CCCCl)scc12
InChIInChI=1S/C22H24ClN3O4S/c1-4-30-22(29)19-16-12-31-20(24-17(27)6-5-11-23)18(16)21(28)26(25-19)15-9-7-14(8-10-15)13(2)3/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,27)
InChIKeyZIEJTRSBKFIJIH-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.70
Rot. Bonds8

About ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818546) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818546
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Nameethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)CCCCl)scc12
InChIInChI=1S/C22H24ClN3O4S/c1-4-30-22(29)19-16-12-31-20(24-17(27)6-5-11-23)18(16)21(28)26(25-19)15-9-7-14(8-10-15)13(2)3/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,27)
InChIKeyZIEJTRSBKFIJIH-UHFFFAOYSA-N
XLogP4.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2-chloroacetyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818544
ethyl 5-(4-chlorobutanoylamino)-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819383
ethyl 5-(3-chloropropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4581083
ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3540440
ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030939
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629
ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818539
ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 44892931
ethyl 3-(4-chlorophenyl)-5-[[(2S)-2-chloropropanoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 41043691
ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030721
ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030940
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819158

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (CID 16818546) is ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)CCCCl)scc12.
What is the InChIKey of ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is ZIEJTRSBKFIJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-4-30-22(29)19-16-12-31-20(24-17(27)6-5-11-23)18(16)21(28)26(25-19)15-9-7-14(8-10-15)13(2)3/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,27).
What are the key properties of ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 461.97 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).