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

C22H15BrFN3O4S — CID 16818451

IUPACethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccc(Br)cc3)scc12
InChIInChI=1S/C22H15BrFN3O4S/c1-2-31-22(30)18-14-11-32-20(25-19(28)12-7-9-13(23)10-8-12)17(14)21(29)27(26-18)16-6-4-3-5-15(16)24/h3-11H,2H2,1H3,(H,25,28)
InChIKeyWOMWKCGEVZXZRC-UHFFFAOYSA-N
MW516.35 g/mol
LogP4.78
Rot. Bonds5

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

ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818451) has the molecular formula C22H15BrFN3O4S and a molecular weight of 516.35 g/mol. Its IUPAC name is ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818451
Molecular FormulaC22H15BrFN3O4S
Molecular Weight516.35 g/mol
Exact Mass515.00
IUPAC Nameethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccc(Br)cc3)scc12
InChIInChI=1S/C22H15BrFN3O4S/c1-2-31-22(30)18-14-11-32-20(25-19(28)12-7-9-13(23)10-8-12)17(14)21(29)27(26-18)16-6-4-3-5-15(16)24/h3-11H,2H2,1H3,(H,25,28)
InChIKeyWOMWKCGEVZXZRC-UHFFFAOYSA-N
XLogP4.78
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818451) is ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccc(Br)cc3)scc12.
What is the InChIKey of ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is WOMWKCGEVZXZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN3O4S/c1-2-31-22(30)18-14-11-32-20(25-19(28)12-7-9-13(23)10-8-12)17(14)21(29)27(26-18)16-6-4-3-5-15(16)24/h3-11H,2H2,1H3,(H,25,28).
What are the key properties of ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 516.35 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).