methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate

C22H23NO4S — CID 19767792

IUPACmethyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate
SMILESCOC(=O)CCSC(CCc1ccccc1C(=O)OC)c1cccc(C#N)c1
InChIInChI=1S/C22H23NO4S/c1-26-21(24)12-13-28-20(18-8-5-6-16(14-18)15-23)11-10-17-7-3-4-9-19(17)22(25)27-2/h3-9,14,20H,10-13H2,1-2H3
InChIKeyFFIYUDYTMYDOCN-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.32
Rot. Bonds9

About methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate

methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate (PubChem CID 19767792) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate
PubChem CID19767792
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namemethyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate
SMILESCOC(=O)CCSC(CCc1ccccc1C(=O)OC)c1cccc(C#N)c1
InChIInChI=1S/C22H23NO4S/c1-26-21(24)12-13-28-20(18-8-5-6-16(14-18)15-23)11-10-17-7-3-4-9-19(17)22(25)27-2/h3-9,14,20H,10-13H2,1-2H3
InChIKeyFFIYUDYTMYDOCN-UHFFFAOYSA-N
XLogP4.32
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate
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methyl 2-[(3-cyanoanilino)methyl]benzoate
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methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate
CID 11232152
methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
CID 55026326
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate
CID 19767925
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methyl 2-(2-phenylethyl)benzoate
CID 59701000

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate?
The IUPAC name of methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate (CID 19767792) is methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate.
What is the SMILES notation for methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate?
The canonical SMILES for methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate is COC(=O)CCSC(CCc1ccccc1C(=O)OC)c1cccc(C#N)c1.
What is the InChIKey of methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate?
The InChIKey is FFIYUDYTMYDOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-26-21(24)12-13-28-20(18-8-5-6-16(14-18)15-23)11-10-17-7-3-4-9-19(17)22(25)27-2/h3-9,14,20H,10-13H2,1-2H3.
What are the key properties of methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate?
methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate has a molecular weight of 397.50 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate is sourced from PubChem (CID 19767792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).