methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate

C23H29NO4S — CID 14292958

IUPACmethyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate
SMILESCOC(=O)c1ccccc1CCC(SCCC(=O)N(C)C)c1cccc(OC)c1
InChIInChI=1S/C23H29NO4S/c1-24(2)22(25)14-15-29-21(18-9-7-10-19(16-18)27-3)13-12-17-8-5-6-11-20(17)23(26)28-4/h5-11,16,21H,12-15H2,1-4H3
InChIKeyCFQSNGVTDXCVRV-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.37
Rot. Bonds10

About methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate

methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate (PubChem CID 14292958) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate
PubChem CID14292958
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Namemethyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate
SMILESCOC(=O)c1ccccc1CCC(SCCC(=O)N(C)C)c1cccc(OC)c1
InChIInChI=1S/C23H29NO4S/c1-24(2)22(25)14-15-29-21(18-9-7-10-19(16-18)27-3)13-12-17-8-5-6-11-20(17)23(26)28-4/h5-11,16,21H,12-15H2,1-4H3
InChIKeyCFQSNGVTDXCVRV-UHFFFAOYSA-N
XLogP4.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate with MolForge

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Related Compounds

methyl 2-[3-(3-cyanophenyl)-3-(3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate
CID 19767792
3-[1-(3-methoxyphenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934760
methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate
CID 19767925
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)benzamide
CID 55337326
4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N,N-dimethylbutanamide
CID 81372994
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-[(3-methoxyphenyl)methyl-methylamino]benzoate
CID 60694372
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methyl 2-(2-phenylethyl)benzoate
CID 59701000
(2S,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentanamide
CID 58555143
methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate?
The IUPAC name of methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate (CID 14292958) is methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate.
What is the SMILES notation for methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate?
The canonical SMILES for methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate is COC(=O)c1ccccc1CCC(SCCC(=O)N(C)C)c1cccc(OC)c1.
What is the InChIKey of methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate?
The InChIKey is CFQSNGVTDXCVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-24(2)22(25)14-15-29-21(18-9-7-10-19(16-18)27-3)13-12-17-8-5-6-11-20(17)23(26)28-4/h5-11,16,21H,12-15H2,1-4H3.
What are the key properties of methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate?
methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate has a molecular weight of 415.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate is sourced from PubChem (CID 14292958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).