[1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate

C24H27N3O5S — CID 143814751

IUPAC[1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
SMILESCOc1cc(-n2ccnc(SCc3ccccc3)c2=O)ccc1OCC(C)(C)OC(=O)CN
InChIInChI=1S/C24H27N3O5S/c1-24(2,32-21(28)14-25)16-31-19-10-9-18(13-20(19)30-3)27-12-11-26-22(23(27)29)33-15-17-7-5-4-6-8-17/h4-13H,14-16,25H2,1-3H3
InChIKeyFNJWKFUHPHJVFB-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.19
Rot. Bonds10

About [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate

[1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate (PubChem CID 143814751) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
PubChem CID143814751
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name[1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
SMILESCOc1cc(-n2ccnc(SCc3ccccc3)c2=O)ccc1OCC(C)(C)OC(=O)CN
InChIInChI=1S/C24H27N3O5S/c1-24(2,32-21(28)14-25)16-31-19-10-9-18(13-20(19)30-3)27-12-11-26-22(23(27)29)33-15-17-7-5-4-6-8-17/h4-13H,14-16,25H2,1-3H3
InChIKeyFNJWKFUHPHJVFB-UHFFFAOYSA-N
XLogP3.19
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate with MolForge

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Related Compounds

2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 7386604
N-(3,4-Dimethoxyphenyl)-2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-YL)sulfanyl]acetamide
CID 9551025
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxidanylidene-pyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)ethanamide
CID 18579402
2-((4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(p-tolyl)acetamide
CID 18579406
2-((4-(4-ethoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(3-methoxybenzyl)acetamide
CID 18579519
1-[3-Methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-phenylethoxy)pyrazin-2-one
CID 44592256
N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide
CID 3190472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
CID 24978718
N-2,3-dihydro-1,4-benzodioxin-6-yl-2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetamide
CID 3241310
2-((4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(3-methoxyphenyl)acetamide
CID 18579404
2-((4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(4-ethylphenyl)acetamide
CID 18579405
2-((4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-phenylacetamide
CID 18579415

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
The IUPAC name of [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate (CID 143814751) is [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate.
What is the SMILES notation for [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
The canonical SMILES for [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate is COc1cc(-n2ccnc(SCc3ccccc3)c2=O)ccc1OCC(C)(C)OC(=O)CN.
What is the InChIKey of [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
The InChIKey is FNJWKFUHPHJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-24(2,32-21(28)14-25)16-31-19-10-9-18(13-20(19)30-3)27-12-11-26-22(23(27)29)33-15-17-7-5-4-6-8-17/h4-13H,14-16,25H2,1-3H3.
What are the key properties of [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate?
[1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate has a molecular weight of 469.56 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate is sourced from PubChem (CID 143814751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).