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

C15H12FN3O3S — CID 71603592

IUPACethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([18F])cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C15H12FN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-8(16)4-6-9/h3-7H,2,17H2,1H3/i16-1
InChIKeyZKKSPFGRDYACDU-GKTGUEEDSA-N
MW332.35 g/mol
LogP2.35
Rot. Bonds3

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

ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 71603592) has the molecular formula C15H12FN3O3S and a molecular weight of 332.35 g/mol. Its IUPAC name is ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID71603592
Molecular FormulaC15H12FN3O3S
Molecular Weight332.35 g/mol
Exact Mass332.06
IUPAC Nameethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([18F])cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C15H12FN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-8(16)4-6-9/h3-7H,2,17H2,1H3/i16-1
InChIKeyZKKSPFGRDYACDU-GKTGUEEDSA-N
XLogP2.35
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-3-[4-(methylamino)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71238798
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629
ethyl 5-(3-chloropropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4581083
ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3255947
ethyl 5-[(3,4-difluorobenzoyl)amino]-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3664362
ethyl 3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4135696
ethyl 3-(4-fluorophenyl)-5-[(3-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4612260
ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4065898
ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030791
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819450
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 71603592) is ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc([18F])cc2)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is ZKKSPFGRDYACDU-GKTGUEEDSA-N. The full InChI is InChI=1S/C15H12FN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-8(16)4-6-9/h3-7H,2,17H2,1H3/i16-1.
What are the key properties of ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 71603592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).