2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

C21H20ClN3O3S — CID 16813643

IUPAC2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(-n2ccnc(SCC(=O)NCc3ccc(C)cc3)c2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O3S/c1-14-3-5-15(6-4-14)12-24-19(26)13-29-20-21(27)25(10-9-23-20)16-7-8-18(28-2)17(22)11-16/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyAQIPYCVEYGPOCN-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.61
Rot. Bonds7

About 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 16813643) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID16813643
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(-n2ccnc(SCC(=O)NCc3ccc(C)cc3)c2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O3S/c1-14-3-5-15(6-4-14)12-24-19(26)13-29-20-21(27)25(10-9-23-20)16-7-8-18(28-2)17(22)11-16/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyAQIPYCVEYGPOCN-UHFFFAOYSA-N
XLogP3.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2898885
N-{2-[(4-chlorobenzyl)sulfanyl]ethyl}-N~2~-(3-chloro-4-methoxyphenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2279758
2-(benzhydrylamino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 4788903
N-(2-chlorobenzyl)-2-((4-(2-methoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)acetamide
CID 18579496
2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25161793
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide
CID 49766514
2-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24978900
2-((6-benzyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)thio)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 135546906
N-{2-[(2-chlorobenzyl)sulfanyl]ethyl}-N~2~-(3-chloro-4-methoxyphenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2281620
N-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 7246384
3-(3-Chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 5155466
3-(3-Chloro-4-methoxyphenyl)-2-(3-fluorophenyl)-1,3-thiazolidin-4-one
CID 4519423

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 16813643) is 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is COc1ccc(-n2ccnc(SCC(=O)NCc3ccc(C)cc3)c2=O)cc1Cl.
What is the InChIKey of 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is AQIPYCVEYGPOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-14-3-5-15(6-4-14)12-24-19(26)13-29-20-21(27)25(10-9-23-20)16-7-8-18(28-2)17(22)11-16/h3-11H,12-13H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 429.93 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 16813643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).