ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C22H17FN4O5S — CID 121031015

IUPACethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3cc(C4CC4)on3)scc12
InChIInChI=1S/C22H17FN4O5S/c1-2-31-22(30)18-14-10-33-20(24-19(28)15-9-16(32-26-15)11-6-7-11)17(14)21(29)27(25-18)13-5-3-4-12(23)8-13/h3-5,8-11H,2,6-7H2,1H3,(H,24,28)
InChIKeyYLRGTDIKLMBEIJ-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.88
Rot. Bonds6

About ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121031015) has the molecular formula C22H17FN4O5S and a molecular weight of 468.47 g/mol. Its IUPAC name is ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121031015
Molecular FormulaC22H17FN4O5S
Molecular Weight468.47 g/mol
Exact Mass468.09
IUPAC Nameethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3cc(C4CC4)on3)scc12
InChIInChI=1S/C22H17FN4O5S/c1-2-31-22(30)18-14-10-33-20(24-19(28)15-9-16(32-26-15)11-6-7-11)17(14)21(29)27(25-18)13-5-3-4-12(23)8-13/h3-5,8-11H,2,6-7H2,1H3,(H,24,28)
InChIKeyYLRGTDIKLMBEIJ-UHFFFAOYSA-N
XLogP3.88
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121031015) is ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3cc(C4CC4)on3)scc12.
What is the InChIKey of ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is YLRGTDIKLMBEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O5S/c1-2-31-22(30)18-14-10-33-20(24-19(28)15-9-16(32-26-15)11-6-7-11)17(14)21(29)27(25-18)13-5-3-4-12(23)8-13/h3-5,8-11H,2,6-7H2,1H3,(H,24,28).
What are the key properties of ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 3.88, 6 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]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121031015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).