ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C22H25N3O4S — CID 16819368

IUPACethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)CC(C)C)scc12
InChIInChI=1S/C22H25N3O4S/c1-6-29-22(28)19-16-11-30-20(23-17(26)9-12(2)3)18(16)21(27)25(24-19)15-8-7-13(4)14(5)10-15/h7-8,10-12H,6,9H2,1-5H3,(H,23,26)
InChIKeyVXHHGVQETSICKV-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.23
Rot. Bonds6

About ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819368) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819368
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)CC(C)C)scc12
InChIInChI=1S/C22H25N3O4S/c1-6-29-22(28)19-16-11-30-20(23-17(26)9-12(2)3)18(16)21(27)25(24-19)15-8-7-13(4)14(5)10-15/h7-8,10-12H,6,9H2,1-5H3,(H,23,26)
InChIKeyVXHHGVQETSICKV-UHFFFAOYSA-N
XLogP4.23
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 4275301
ethyl 5-(4-chlorobutanoylamino)-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819383
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(2-methoxyphenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819441
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819450
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
ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819415
ethyl 5-[(2-chloroacetyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818544
ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819432
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-(butanoylamino)-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502050
ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819424

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819368) is ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)CC(C)C)scc12.
What is the InChIKey of ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is VXHHGVQETSICKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-6-29-22(28)19-16-11-30-20(23-17(26)9-12(2)3)18(16)21(27)25(24-19)15-8-7-13(4)14(5)10-15/h7-8,10-12H,6,9H2,1-5H3,(H,23,26).
What are the key properties of ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.23, 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)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).