[2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate

C20H21NO4S2 — CID 9063344

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2ccccc2C2SCCS2)cc1
InChIInChI=1S/C20H21NO4S2/c1-14-6-8-15(9-7-14)21-18(22)12-25-19(23)13-24-17-5-3-2-4-16(17)20-26-10-11-27-20/h2-9,20H,10-13H2,1H3,(H,21,22)
InChIKeyLXSXAHJDIWQUGE-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.03
Rot. Bonds7

About [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate

[2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate (PubChem CID 9063344) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
PubChem CID9063344
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2ccccc2C2SCCS2)cc1
InChIInChI=1S/C20H21NO4S2/c1-14-6-8-15(9-7-14)21-18(22)12-25-19(23)13-24-17-5-3-2-4-16(17)20-26-10-11-27-20/h2-9,20H,10-13H2,1H3,(H,21,22)
InChIKeyLXSXAHJDIWQUGE-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate with MolForge

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
CID 9063449
[2-(4-methylanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920045
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
CID 9063506
[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
CID 55385627
3-[[2-[2-(1,3-dithiolan-2-yl)phenoxy]acetyl]amino]benzamide
CID 17393269
2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 24536657
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 24667503
N-(2-chlorophenyl)-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 9032046
2-[[2-[2-(1,3-dithiolan-2-yl)phenoxy]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 24673621
2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-prop-2-enylacetamide
CID 9207552
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
CID 8976506
2-(2-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 675575

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate (CID 9063344) is [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate is Cc1ccc(NC(=O)COC(=O)COc2ccccc2C2SCCS2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
The InChIKey is LXSXAHJDIWQUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-14-6-8-15(9-7-14)21-18(22)12-25-19(23)13-24-17-5-3-2-4-16(17)20-26-10-11-27-20/h2-9,20H,10-13H2,1H3,(H,21,22).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
[2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate has a molecular weight of 403.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate is sourced from PubChem (CID 9063344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).