3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide

C21H20FN3O3S — CID 167198289

IUPAC3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide
SMILESCCOc1cc(F)ccc1Oc1nnc(C)cc1C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C21H20FN3O3S/c1-4-27-19-11-14(22)8-9-18(19)28-21-17(10-13(2)24-25-21)20(26)23-15-6-5-7-16(12-15)29-3/h5-12H,4H2,1-3H3,(H,23,26)
InChIKeyOJQRXBCVYVDCMA-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.09
Rot. Bonds7

About 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide

3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide (PubChem CID 167198289) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide
PubChem CID167198289
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide
SMILESCCOc1cc(F)ccc1Oc1nnc(C)cc1C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C21H20FN3O3S/c1-4-27-19-11-14(22)8-9-18(19)28-21-17(10-13(2)24-25-21)20(26)23-15-6-5-7-16(12-15)29-3/h5-12H,4H2,1-3H3,(H,23,26)
InChIKeyOJQRXBCVYVDCMA-UHFFFAOYSA-N
XLogP5.09
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide
CID 167198830
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197863
2,4-difluoro-N-(3-methylsulfanylphenyl)benzamide
CID 4802933
N-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906524
N-(2-ethoxy-4-fluorophenyl)-2-fluoro-3-methylbenzamide
CID 80711042
2-chloro-N-(3,4-diethoxyphenyl)-4-fluorobenzamide
CID 26212713
2-(difluoromethoxy)-N-(3-methylsulfanylphenyl)benzamide
CID 26086758
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198307
2-methyl-N-(3-methylsulfanylphenyl)benzamide
CID 836481
N-(3-ethoxyphenyl)-5-fluoro-2-hydroxybenzamide
CID 71459065
3-(2-chloro-4-fluorophenoxy)-N-(3-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556611

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide (CID 167198289) is 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide is CCOc1cc(F)ccc1Oc1nnc(C)cc1C(=O)Nc1cccc(SC)c1.
What is the InChIKey of 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide?
The InChIKey is OJQRXBCVYVDCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-4-27-19-11-14(22)8-9-18(19)28-21-17(10-13(2)24-25-21)20(26)23-15-6-5-7-16(12-15)29-3/h5-12H,4H2,1-3H3,(H,23,26).
What are the key properties of 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide?
3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfanylphenyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).