ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

C25H24N4O5S — CID 121030940

IUPACethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-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)c3cc(C4CC4)on3)scc12
InChIInChI=1S/C25H24N4O5S/c1-4-33-25(32)21-17-12-35-23(26-22(30)18-11-19(34-28-18)15-5-6-15)20(17)24(31)29(27-21)16-9-7-14(8-10-16)13(2)3/h7-13,15H,4-6H2,1-3H3,(H,26,30)
InChIKeyYNJMUCDSXPKOKK-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.86
Rot. Bonds7

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

ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030940) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030940
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Nameethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-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)c3cc(C4CC4)on3)scc12
InChIInChI=1S/C25H24N4O5S/c1-4-33-25(32)21-17-12-35-23(26-22(30)18-11-19(34-28-18)15-5-6-15)20(17)24(31)29(27-21)16-9-7-14(8-10-16)13(2)3/h7-13,15H,4-6H2,1-3H3,(H,26,30)
InChIKeyYNJMUCDSXPKOKK-UHFFFAOYSA-N
XLogP4.86
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121031015
ethyl 5-[(2-chloroacetyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818544
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-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818539
ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818564
ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030864
ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818546
ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121031071
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-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030721

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of 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) is ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-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)c3cc(C4CC4)on3)scc12.
What is the InChIKey of ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is YNJMUCDSXPKOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-4-33-25(32)21-17-12-35-23(26-22(30)18-11-19(34-28-18)15-5-6-15)20(17)24(31)29(27-21)16-9-7-14(8-10-16)13(2)3/h7-13,15H,4-6H2,1-3H3,(H,26,30).
What are the key properties of ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).