dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate

C24H21NO5S — CID 2862583

IUPACdimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C24H21NO5S/c1-29-23(27)17-13-18(24(28)30-2)15-19(14-17)25-22(26)21(16-9-5-3-6-10-16)31-20-11-7-4-8-12-20/h3-15,21H,1-2H3,(H,25,26)
InChIKeyIHFWAEUPAKESTC-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.73
Rot. Bonds7

About dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate (PubChem CID 2862583) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate
PubChem CID2862583
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Namedimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C24H21NO5S/c1-29-23(27)17-13-18(24(28)30-2)15-19(14-17)25-22(26)21(16-9-5-3-6-10-16)31-20-11-7-4-8-12-20/h3-15,21H,1-2H3,(H,25,26)
InChIKeyIHFWAEUPAKESTC-UHFFFAOYSA-N
XLogP4.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 26364886
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 3394738
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
N-(3,5-difluorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 17271870
N-(3-acetamidophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904304
2-methyl-N-[4-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 43000405
(2R)-N-(3-bromophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2268280
2-methyl-N-[3-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 55609795
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23101599
(2R)-N-(4,6-dimethylpyrimidin-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 40554986
dimethyl 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylate
CID 1353243

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate (CID 2862583) is dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is IHFWAEUPAKESTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-29-23(27)17-13-18(24(28)30-2)15-19(14-17)25-22(26)21(16-9-5-3-6-10-16)31-20-11-7-4-8-12-20/h3-15,21H,1-2H3,(H,25,26).
What are the key properties of dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 435.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2862583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).