[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate

C20H17Cl2N3O3S — CID 34959262

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)CSc1cnc2ccccc2n1
InChIInChI=1S/C20H17Cl2N3O3S/c1-25(10-13-6-7-14(21)15(22)8-13)19(26)11-28-20(27)12-29-18-9-23-16-4-2-3-5-17(16)24-18/h2-9H,10-12H2,1H3
InChIKeyQOXCRJHIQHUCLB-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.23
Rot. Bonds7

About [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate (PubChem CID 34959262) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
PubChem CID34959262
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)CSc1cnc2ccccc2n1
InChIInChI=1S/C20H17Cl2N3O3S/c1-25(10-13-6-7-14(21)15(22)8-13)19(26)11-28-20(27)12-29-18-9-23-16-4-2-3-5-17(16)24-18/h2-9H,10-12H2,1H3
InChIKeyQOXCRJHIQHUCLB-UHFFFAOYSA-N
XLogP4.23
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate (CID 34959262) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)CSc1cnc2ccccc2n1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate?
The InChIKey is QOXCRJHIQHUCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c1-25(10-13-6-7-14(21)15(22)8-13)19(26)11-28-20(27)12-29-18-9-23-16-4-2-3-5-17(16)24-18/h2-9H,10-12H2,1H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate has a molecular weight of 450.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate is sourced from PubChem (CID 34959262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).