ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate

C26H20F2N2O2S — CID 166611280

IUPACethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(SCc2c(F)cccc2F)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H20F2N2O2S/c1-2-32-26(31)23-22(17-10-5-3-6-11-17)24(18-12-7-4-8-13-18)29-30-25(23)33-16-19-20(27)14-9-15-21(19)28/h3-15H,2,16H2,1H3
InChIKeyZFRCSUACUDSJNQ-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.56
Rot. Bonds7

About ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate

ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 166611280) has the molecular formula C26H20F2N2O2S and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate
PubChem CID166611280
Molecular FormulaC26H20F2N2O2S
Molecular Weight462.52 g/mol
Exact Mass462.12
IUPAC Nameethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(SCc2c(F)cccc2F)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H20F2N2O2S/c1-2-32-26(31)23-22(17-10-5-3-6-11-17)24(18-12-7-4-8-13-18)29-30-25(23)33-16-19-20(27)14-9-15-21(19)28/h3-15H,2,16H2,1H3
InChIKeyZFRCSUACUDSJNQ-UHFFFAOYSA-N
XLogP6.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 23767913
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 3-(4-ethylpiperazin-1-yl)-5,6-diphenylpyridazine-4-carboxylate
CID 23907149
2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid
CID 108777947
ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 23994393
ethyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045794
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41087774
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
ethyl 3-[(4-cyano-1-methylpyrazol-5-yl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 108775301
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate (CID 166611280) is ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(SCc2c(F)cccc2F)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is ZFRCSUACUDSJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O2S/c1-2-32-26(31)23-22(17-10-5-3-6-11-17)24(18-12-7-4-8-13-18)29-30-25(23)33-16-19-20(27)14-9-15-21(19)28/h3-15H,2,16H2,1H3.
What are the key properties of ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 166611280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).