(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide

C21H20FN3O2S — CID 92881800

IUPAC(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide
SMILESCc1ccc(-n2nc(S[C@H](C)C(=O)Nc3ccccc3F)ccc2=O)cc1C
InChIInChI=1S/C21H20FN3O2S/c1-13-8-9-16(12-14(13)2)25-20(26)11-10-19(24-25)28-15(3)21(27)23-18-7-5-4-6-17(18)22/h4-12,15H,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyZATCMXVBVIAGJN-OAHLLOKOSA-N
MW397.48 g/mol
LogP4.11
Rot. Bonds5

About (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide

(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide (PubChem CID 92881800) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide
PubChem CID92881800
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide
SMILESCc1ccc(-n2nc(S[C@H](C)C(=O)Nc3ccccc3F)ccc2=O)cc1C
InChIInChI=1S/C21H20FN3O2S/c1-13-8-9-16(12-14(13)2)25-20(26)11-10-19(24-25)28-15(3)21(27)23-18-7-5-4-6-17(18)22/h4-12,15H,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyZATCMXVBVIAGJN-OAHLLOKOSA-N
XLogP4.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383694
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 46383738
N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383681
(2S)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92873098
(2R)-N-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881820
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 46383766
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383711
(2R)-N-(3-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881812
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881774
(2R)-N-(2,4-dimethylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92882018
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 92881914
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 92881948

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide (CID 92881800) is (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide is Cc1ccc(-n2nc(S[C@H](C)C(=O)Nc3ccccc3F)ccc2=O)cc1C.
What is the InChIKey of (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide?
The InChIKey is ZATCMXVBVIAGJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-13-8-9-16(12-14(13)2)25-20(26)11-10-19(24-25)28-15(3)21(27)23-18-7-5-4-6-17(18)22/h4-12,15H,1-3H3,(H,23,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide?
(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide has a molecular weight of 397.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 92881800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).