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

C28H25FN4O6S — CID 121030791

IUPACethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)scc12
InChIInChI=1S/C28H25FN4O6S/c1-3-38-20-11-9-19(10-12-20)33-27(36)23-21(24(31-33)28(37)39-4-2)15-40-26(23)30-25(35)16-13-22(34)32(14-16)18-7-5-17(29)6-8-18/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,30,35)
InChIKeyZMDGTUYOQNHPMW-UHFFFAOYSA-N
MW564.60 g/mol
LogP4.15
Rot. Bonds8

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

ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030791) has the molecular formula C28H25FN4O6S and a molecular weight of 564.60 g/mol. Its IUPAC name is ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030791
Molecular FormulaC28H25FN4O6S
Molecular Weight564.60 g/mol
Exact Mass564.15
IUPAC Nameethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)scc12
InChIInChI=1S/C28H25FN4O6S/c1-3-38-20-11-9-19(10-12-20)33-27(36)23-21(24(31-33)28(37)39-4-2)15-40-26(23)30-25(35)16-13-22(34)32(14-16)18-7-5-17(29)6-8-18/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,30,35)
InChIKeyZMDGTUYOQNHPMW-UHFFFAOYSA-N
XLogP4.15
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-(2-fluorophenyl)-5-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818517
ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030838
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629
ethyl 3-(2-fluorophenyl)-5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818515
ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819203
ethyl 3-(3-methylphenyl)-5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818738
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819450
ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818741
ethyl 5-(3-chloropropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4581083
ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616129
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121030791) is ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)scc12.
What is the InChIKey of ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is ZMDGTUYOQNHPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O6S/c1-3-38-20-11-9-19(10-12-20)33-27(36)23-21(24(31-33)28(37)39-4-2)15-40-26(23)30-25(35)16-13-22(34)32(14-16)18-7-5-17(29)6-8-18/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,30,35).
What are the key properties of ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 564.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).