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

C21H15F3N4O5S — CID 121031071

IUPACethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cc(C)on3)scc12
InChIInChI=1S/C21H15F3N4O5S/c1-3-32-20(31)16-13-9-34-18(25-17(29)14-8-10(2)33-27-14)15(13)19(30)28(26-16)12-6-4-11(5-7-12)21(22,23)24/h4-9H,3H2,1-2H3,(H,25,29)
InChIKeyCDZIZDISVAQHFY-UHFFFAOYSA-N
MW492.44 g/mol
LogP4.19
Rot. Bonds5

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

ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121031071) has the molecular formula C21H15F3N4O5S and a molecular weight of 492.44 g/mol. Its IUPAC name is ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121031071
Molecular FormulaC21H15F3N4O5S
Molecular Weight492.44 g/mol
Exact Mass492.07
IUPAC Nameethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cc(C)on3)scc12
InChIInChI=1S/C21H15F3N4O5S/c1-3-32-20(31)16-13-9-34-18(25-17(29)14-8-10(2)33-27-14)15(13)19(30)28(26-16)12-6-4-11(5-7-12)21(22,23)24/h4-9H,3H2,1-2H3,(H,25,29)
InChIKeyCDZIZDISVAQHFY-UHFFFAOYSA-N
XLogP4.19
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of 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) is ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cc(C)on3)scc12.
What is the InChIKey of ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is CDZIZDISVAQHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O5S/c1-3-32-20(31)16-13-9-34-18(25-17(29)14-8-10(2)33-27-14)15(13)19(30)28(26-16)12-6-4-11(5-7-12)21(22,23)24/h4-9H,3H2,1-2H3,(H,25,29).
What are the key properties of ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 492.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121031071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).