methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate

C21H23NO4S2 — CID 26285619

IUPACmethyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COc2ccc(C3SCCCS3)cc2)c1
InChIInChI=1S/C21H23NO4S2/c1-14-4-5-16(20(24)25-2)12-18(14)22-19(23)13-26-17-8-6-15(7-9-17)21-27-10-3-11-28-21/h4-9,12,21H,3,10-11,13H2,1-2H3,(H,22,23)
InChIKeyFJSMXCCUJGRADF-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.67
Rot. Bonds6

About methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate (PubChem CID 26285619) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate
PubChem CID26285619
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Namemethyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COc2ccc(C3SCCCS3)cc2)c1
InChIInChI=1S/C21H23NO4S2/c1-14-4-5-16(20(24)25-2)12-18(14)22-19(23)13-26-17-8-6-15(7-9-17)21-27-10-3-11-28-21/h4-9,12,21H,3,10-11,13H2,1-2H3,(H,22,23)
InChIKeyFJSMXCCUJGRADF-UHFFFAOYSA-N
XLogP4.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
2-(dimethylamino)-N-[5-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-2-methylphenyl]acetamide
CID 166394653
N-(2-chloro-4-methylphenyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7602844
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide
CID 55382041
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55382007
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519416
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
CID 9428504
methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate
CID 55514167
methyl 3-[[2-(4-ethoxyphenyl)acetyl]amino]-4-methylbenzoate
CID 17191288
N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744172
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(2-methoxyphenyl)acetamide
CID 17397411
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate (CID 26285619) is methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COc2ccc(C3SCCCS3)cc2)c1.
What is the InChIKey of methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate?
The InChIKey is FJSMXCCUJGRADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-14-4-5-16(20(24)25-2)12-18(14)22-19(23)13-26-17-8-6-15(7-9-17)21-27-10-3-11-28-21/h4-9,12,21H,3,10-11,13H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate has a molecular weight of 417.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 26285619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).