dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate

C20H21NO5S — CID 7456509

IUPACdimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H21NO5S/c1-12-5-7-15(9-13(12)2)27-11-18(22)21-17-10-14(19(23)25-3)6-8-16(17)20(24)26-4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyDURJDJJPJDIPOF-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.61
Rot. Bonds6

About dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 7456509) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID7456509
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namedimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H21NO5S/c1-12-5-7-15(9-13(12)2)27-11-18(22)21-17-10-14(19(23)25-3)6-8-16(17)20(24)26-4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyDURJDJJPJDIPOF-UHFFFAOYSA-N
XLogP3.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 2708523
dimethyl 2-[[2-(2-methoxy-5-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 9099944
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 135667329
methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate
CID 35250339
dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19644234
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate (CID 7456509) is dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccc(C)c(C)c2)c1.
What is the InChIKey of dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is DURJDJJPJDIPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-12-5-7-15(9-13(12)2)27-11-18(22)21-17-10-14(19(23)25-3)6-8-16(17)20(24)26-4/h5-10H,11H2,1-4H3,(H,21,22).
What are the key properties of dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 7456509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).