methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate

C21H19NO3S — CID 7402766

IUPACmethyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2ccc3ccccc3c2)c1
InChIInChI=1S/C21H19NO3S/c1-14-7-8-17(21(24)25-2)12-19(14)22-20(23)13-26-18-10-9-15-5-3-4-6-16(15)11-18/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyVWUDRTPMODKPOU-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.67
Rot. Bonds5

About methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate

methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate (PubChem CID 7402766) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
PubChem CID7402766
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Namemethyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2ccc3ccccc3c2)c1
InChIInChI=1S/C21H19NO3S/c1-14-7-8-17(21(24)25-2)12-19(14)22-20(23)13-26-18-10-9-15-5-3-4-6-16(15)11-18/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyVWUDRTPMODKPOU-UHFFFAOYSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 7456509
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984
methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 31542477
2-(4-acetylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 94780327
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
CID 7793156
methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate
CID 35250339
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
N-(2,5-dimethylphenyl)-2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]acetamide
CID 9041125
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate (CID 7402766) is methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2ccc3ccccc3c2)c1.
What is the InChIKey of methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate?
The InChIKey is VWUDRTPMODKPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14-7-8-17(21(24)25-2)12-19(14)22-20(23)13-26-18-10-9-15-5-3-4-6-16(15)11-18/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate?
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate has a molecular weight of 365.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 7402766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).