methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate

C21H24O5S — CID 19767925

IUPACmethyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate
SMILESCOC(=O)CCSC(Cc1cccc(C(=O)OC)c1)c1cccc(OC)c1
InChIInChI=1S/C21H24O5S/c1-24-18-9-5-7-16(14-18)19(27-11-10-20(22)25-2)13-15-6-4-8-17(12-15)21(23)26-3/h4-9,12,14,19H,10-11,13H2,1-3H3
InChIKeyUCBPKPZEIRNXAV-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.06
Rot. Bonds9

About methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate

methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate (PubChem CID 19767925) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate
PubChem CID19767925
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Namemethyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate
SMILESCOC(=O)CCSC(Cc1cccc(C(=O)OC)c1)c1cccc(OC)c1
InChIInChI=1S/C21H24O5S/c1-24-18-9-5-7-16(14-18)19(27-11-10-20(22)25-2)13-15-6-4-8-17(12-15)21(23)26-3/h4-9,12,14,19H,10-11,13H2,1-3H3
InChIKeyUCBPKPZEIRNXAV-UHFFFAOYSA-N
XLogP4.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate with MolForge

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Related Compounds

methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate
CID 19885437
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid
CID 69410109
methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate
CID 20764272
methyl 2-[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-3-(3-methoxyphenyl)propyl]benzoate
CID 14292958
methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
CID 10020338
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate
CID 14995040
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate?
The IUPAC name of methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate (CID 19767925) is methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate?
The canonical SMILES for methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate is COC(=O)CCSC(Cc1cccc(C(=O)OC)c1)c1cccc(OC)c1.
What is the InChIKey of methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate?
The InChIKey is UCBPKPZEIRNXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5S/c1-24-18-9-5-7-16(14-18)19(27-11-10-20(22)25-2)13-15-6-4-8-17(12-15)21(23)26-3/h4-9,12,14,19H,10-11,13H2,1-3H3.
What are the key properties of methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate?
methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate has a molecular weight of 388.49 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 19767925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).