(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide

C22H22ClN3O2S — CID 92881914

IUPAC(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(NC(=O)[C@@H](C)Sc2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C22H22ClN3O2S/c1-13-9-14(2)11-17(10-13)24-22(28)16(4)29-20-7-8-21(27)26(25-20)18-6-5-15(3)19(23)12-18/h5-12,16H,1-4H3,(H,24,28)/t16-/m1/s1
InChIKeyIYWQJWXPMJBYNS-MRXNPFEDSA-N
MW427.96 g/mol
LogP4.93
Rot. Bonds5

About (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide

(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide (PubChem CID 92881914) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
PubChem CID92881914
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(NC(=O)[C@@H](C)Sc2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C22H22ClN3O2S/c1-13-9-14(2)11-17(10-13)24-22(28)16(4)29-20-7-8-21(27)26(25-20)18-6-5-15(3)19(23)12-18/h5-12,16H,1-4H3,(H,24,28)/t16-/m1/s1
InChIKeyIYWQJWXPMJBYNS-MRXNPFEDSA-N
XLogP4.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 92881948
(2R)-N-(3-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881812
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 92881875
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)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 92881893
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 46383766
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 92881918
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide
CID 46383754
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383711
N-(3-chloro-2-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383694
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[2-(furan-2-yl)ethyl]propanamide
CID 92881972

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide?
The IUPAC name of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide (CID 92881914) is (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide is Cc1cc(C)cc(NC(=O)[C@@H](C)Sc2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)c1.
What is the InChIKey of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide?
The InChIKey is IYWQJWXPMJBYNS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-13-9-14(2)11-17(10-13)24-22(28)16(4)29-20-7-8-21(27)26(25-20)18-6-5-15(3)19(23)12-18/h5-12,16H,1-4H3,(H,24,28)/t16-/m1/s1.
What are the key properties of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide?
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide has a molecular weight of 427.96 g/mol, XLogP of 4.93, 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-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide is sourced from PubChem (CID 92881914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).