ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate

C21H20F3N3O4S — CID 4275301

IUPACethyl 5-(3-methylbutanoylamino)-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)CC(C)C)scc12
InChIInChI=1S/C21H20F3N3O4S/c1-4-31-20(30)17-14-10-32-18(25-15(28)9-11(2)3)16(14)19(29)27(26-17)13-7-5-12(6-8-13)21(22,23)24/h5-8,10-11H,4,9H2,1-3H3,(H,25,28)
InChIKeyNDMLRGCFPOSMQW-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.63
Rot. Bonds6

About ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4275301) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID4275301
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Nameethyl 5-(3-methylbutanoylamino)-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)CC(C)C)scc12
InChIInChI=1S/C21H20F3N3O4S/c1-4-31-20(30)17-14-10-32-18(25-15(28)9-11(2)3)16(14)19(29)27(26-17)13-7-5-12(6-8-13)21(22,23)24/h5-8,10-11H,4,9H2,1-3H3,(H,25,28)
InChIKeyNDMLRGCFPOSMQW-UHFFFAOYSA-N
XLogP4.63
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 4275301) is ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(3-methylbutanoylamino)-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)CC(C)C)scc12.
What is the InChIKey of ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is NDMLRGCFPOSMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-4-31-20(30)17-14-10-32-18(25-15(28)9-11(2)3)16(14)19(29)27(26-17)13-7-5-12(6-8-13)21(22,23)24/h5-8,10-11H,4,9H2,1-3H3,(H,25,28).
What are the key properties of ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylbutanoylamino)-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4275301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).