dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate

C19H19NO5S — CID 2957921

IUPACdimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Sc2ccccc2)c1
InChIInChI=1S/C19H19NO5S/c1-12(26-14-7-5-4-6-8-14)17(21)20-16-11-13(18(22)24-2)9-10-15(16)19(23)25-3/h4-12H,1-3H3,(H,20,21)
InChIKeyVSVSWLSTTHLXIH-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.38
Rot. Bonds6

About dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate

dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate (PubChem CID 2957921) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
PubChem CID2957921
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namedimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Sc2ccccc2)c1
InChIInChI=1S/C19H19NO5S/c1-12(26-14-7-5-4-6-8-14)17(21)20-16-11-13(18(22)24-2)9-10-15(16)19(23)25-3/h4-12H,1-3H3,(H,20,21)
InChIKeyVSVSWLSTTHLXIH-UHFFFAOYSA-N
XLogP3.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 43885209
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 55360007
dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 94012426
dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 40720432
dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 26364886
methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115619
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate
CID 5004355
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate (CID 2957921) is dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Sc2ccccc2)c1.
What is the InChIKey of dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate?
The InChIKey is VSVSWLSTTHLXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-12(26-14-7-5-4-6-8-14)17(21)20-16-11-13(18(22)24-2)9-10-15(16)19(23)25-3/h4-12H,1-3H3,(H,20,21).
What are the key properties of dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 2957921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).