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

C23H24FN3O4S — CID 4065898

IUPACethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)CCC3CCCC3)scc12
InChIInChI=1S/C23H24FN3O4S/c1-2-31-23(30)20-17-13-32-21(25-18(28)12-7-14-5-3-4-6-14)19(17)22(29)27(26-20)16-10-8-15(24)9-11-16/h8-11,13-14H,2-7,12H2,1H3,(H,25,28)
InChIKeyIJMVVMDFXNSJBS-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.67
Rot. Bonds7

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

ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4065898) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID4065898
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Nameethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)CCC3CCCC3)scc12
InChIInChI=1S/C23H24FN3O4S/c1-2-31-23(30)20-17-13-32-21(25-18(28)12-7-14-5-3-4-6-14)19(17)22(29)27(26-20)16-10-8-15(24)9-11-16/h8-11,13-14H,2-7,12H2,1H3,(H,25,28)
InChIKeyIJMVVMDFXNSJBS-UHFFFAOYSA-N
XLogP4.67
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

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 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819203
ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616129
ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3255947
ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3540440
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
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 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030891
ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71603592
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819450

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 4065898) is ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)CCC3CCCC3)scc12.
What is the InChIKey of ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is IJMVVMDFXNSJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-2-31-23(30)20-17-13-32-21(25-18(28)12-7-14-5-3-4-6-14)19(17)22(29)27(26-20)16-10-8-15(24)9-11-16/h8-11,13-14H,2-7,12H2,1H3,(H,25,28).
What are the key properties of ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-cyclopentylpropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4065898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).