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

C24H20FN3O4S — CID 16818426

IUPACethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cc(C)cc(C)c3)scc12
InChIInChI=1S/C24H20FN3O4S/c1-4-32-24(31)20-16-12-33-22(26-21(29)15-10-13(2)9-14(3)11-15)19(16)23(30)28(27-20)18-8-6-5-7-17(18)25/h5-12H,4H2,1-3H3,(H,26,29)
InChIKeyPKTRMKOHBYJIMI-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.63
Rot. Bonds5

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

ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818426) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818426
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Nameethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cc(C)cc(C)c3)scc12
InChIInChI=1S/C24H20FN3O4S/c1-4-32-24(31)20-16-12-33-22(26-21(29)15-10-13(2)9-14(3)11-15)19(16)23(30)28(27-20)18-8-6-5-7-17(18)25/h5-12H,4H2,1-3H3,(H,26,29)
InChIKeyPKTRMKOHBYJIMI-UHFFFAOYSA-N
XLogP4.63
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
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-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818426) is ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cc(C)cc(C)c3)scc12.
What is the InChIKey of ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is PKTRMKOHBYJIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S/c1-4-32-24(31)20-16-12-33-22(26-21(29)15-10-13(2)9-14(3)11-15)19(16)23(30)28(27-20)18-8-6-5-7-17(18)25/h5-12H,4H2,1-3H3,(H,26,29).
What are the key properties of ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).