(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide

C22H22ClN3O3S — CID 92881922

IUPAC(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@@H](C)Sc1ccc(=O)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C22H22ClN3O3S/c1-14-8-9-17(12-18(14)23)26-21(27)11-10-20(25-26)30-15(2)22(28)24-13-16-6-4-5-7-19(16)29-3/h4-12,15H,13H2,1-3H3,(H,24,28)/t15-/m1/s1
InChIKeyOTNHHRVZFCQALY-OAHLLOKOSA-N
MW443.96 g/mol
LogP4.00
Rot. Bonds7

About (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide

(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 92881922) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID92881922
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@@H](C)Sc1ccc(=O)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C22H22ClN3O3S/c1-14-8-9-17(12-18(14)23)26-21(27)11-10-20(25-26)30-15(2)22(28)24-13-16-6-4-5-7-19(16)29-3/h4-12,15H,13H2,1-3H3,(H,24,28)/t15-/m1/s1
InChIKeyOTNHHRVZFCQALY-OAHLLOKOSA-N
XLogP4.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92881958
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
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 92881869
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 92881893
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[2-(furan-2-yl)ethyl]propanamide
CID 92881972
(2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881994
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide
CID 46383754
(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-chloro-2-methoxy-5-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383711
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 92881914

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide (CID 92881922) is (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)[C@@H](C)Sc1ccc(=O)n(-c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is OTNHHRVZFCQALY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-14-8-9-17(12-18(14)23)26-21(27)11-10-20(25-26)30-15(2)22(28)24-13-16-6-4-5-7-19(16)29-3/h4-12,15H,13H2,1-3H3,(H,24,28)/t15-/m1/s1.
What are the key properties of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide?
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 443.96 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 92881922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).