ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate

C19H21NO3S — CID 2194606

IUPACethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO3S/c1-3-23-19(22)15-6-8-16(9-7-15)20-18(21)12-13-24-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H,20,21)
InChIKeyVGYFMAGLCPMKGR-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.29
Rot. Bonds7

About ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate

ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate (PubChem CID 2194606) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate
PubChem CID2194606
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Nameethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO3S/c1-3-23-19(22)15-6-8-16(9-7-15)20-18(21)12-13-24-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H,20,21)
InChIKeyVGYFMAGLCPMKGR-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate (CID 2194606) is ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCSc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate?
The InChIKey is VGYFMAGLCPMKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-23-19(22)15-6-8-16(9-7-15)20-18(21)12-13-24-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate?
ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate has a molecular weight of 343.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methylphenyl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 2194606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).