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

C25H18N4O5S — CID 121030864

IUPACethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cc(-c4ccccc4)on3)scc12
InChIInChI=1S/C25H18N4O5S/c1-2-33-25(32)21-17-14-35-23(20(17)24(31)29(27-21)16-11-7-4-8-12-16)26-22(30)18-13-19(34-28-18)15-9-5-3-6-10-15/h3-14H,2H2,1H3,(H,26,30)
InChIKeyXCZNPELQYYMZGQ-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.53
Rot. Bonds6

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

ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030864) has the molecular formula C25H18N4O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030864
Molecular FormulaC25H18N4O5S
Molecular Weight486.51 g/mol
Exact Mass486.10
IUPAC Nameethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cc(-c4ccccc4)on3)scc12
InChIInChI=1S/C25H18N4O5S/c1-2-33-25(32)21-17-14-35-23(20(17)24(31)29(27-21)16-11-7-4-8-12-16)26-22(30)18-13-19(34-28-18)15-9-5-3-6-10-15/h3-14H,2H2,1H3,(H,26,30)
InChIKeyXCZNPELQYYMZGQ-UHFFFAOYSA-N
XLogP4.53
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 5-(2-methylpropanoylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616121
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 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-[(5-chlorothiophene-2-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 121030877
ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030870
ethyl 5-[(3,5-dimethoxybenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3648273
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361829
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 4-oxo-3-phenyl-5-(phenylcarbamoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4569634
ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4076412

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 121030864) is ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cc(-c4ccccc4)on3)scc12.
What is the InChIKey of ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is XCZNPELQYYMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5S/c1-2-33-25(32)21-17-14-35-23(20(17)24(31)29(27-21)16-11-7-4-8-12-16)26-22(30)18-13-19(34-28-18)15-9-5-3-6-10-15/h3-14H,2H2,1H3,(H,26,30).
What are the key properties of ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 486.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).