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

C21H20ClN3O2S — CID 92881948

IUPAC(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)Sc2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C21H20ClN3O2S/c1-13-5-4-6-16(11-13)23-21(27)15(3)28-19-9-10-20(26)25(24-19)17-8-7-14(2)18(22)12-17/h4-12,15H,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyINTFCAXQUJDYJW-OAHLLOKOSA-N
MW413.93 g/mol
LogP4.62
Rot. Bonds5

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

(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide (PubChem CID 92881948) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
PubChem CID92881948
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)Sc2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C21H20ClN3O2S/c1-13-5-4-6-16(11-13)23-21(27)15(3)28-19-9-10-20(26)25(24-19)17-8-7-14(2)18(22)12-17/h4-12,15H,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyINTFCAXQUJDYJW-OAHLLOKOSA-N
XLogP4.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.62
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-(3,5-dimethylphenyl)propanamide
CID 92881914
(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
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 46383766
N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383681
(2R)-N-(3-acetylphenyl)-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92882030
N-(3-chloro-2-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383694
(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-methoxyethyl)propanamide
CID 92881918
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[2-(furan-2-yl)ethyl]propanamide
CID 92881972
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 92881869

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide (CID 92881948) is (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide is Cc1cccc(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-methylphenyl)propanamide?
The InChIKey is INTFCAXQUJDYJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-13-5-4-6-16(11-13)23-21(27)15(3)28-19-9-10-20(26)25(24-19)17-8-7-14(2)18(22)12-17/h4-12,15H,1-3H3,(H,23,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide?
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide has a molecular weight of 413.93 g/mol, XLogP of 4.62, 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-methylphenyl)propanamide is sourced from PubChem (CID 92881948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).