methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate

C15H21NO4S2 — CID 10020338

IUPACmethyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(SCCC(=O)OC)c1cccc(N)c1
InChIInChI=1S/C15H21NO4S2/c1-19-13(17)6-8-21-15(22-9-7-14(18)20-2)11-4-3-5-12(16)10-11/h3-5,10,15H,6-9,16H2,1-2H3
InChIKeyFZHNGZBBILHUKW-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.86
Rot. Bonds9

About methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate

methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate (PubChem CID 10020338) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
PubChem CID10020338
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Namemethyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(SCCC(=O)OC)c1cccc(N)c1
InChIInChI=1S/C15H21NO4S2/c1-19-13(17)6-8-21-15(22-9-7-14(18)20-2)11-4-3-5-12(16)10-11/h3-5,10,15H,6-9,16H2,1-2H3
InChIKeyFZHNGZBBILHUKW-UHFFFAOYSA-N
XLogP2.86
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
CID 10474494
methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate
CID 19885437
methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
CID 43617683
methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 62268827
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
CID 55019811
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
CID 61359928
methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
CID 112648758
methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
CID 115547531
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
CID 62498068

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate (CID 10020338) is methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate is COC(=O)CCSC(SCCC(=O)OC)c1cccc(N)c1.
What is the InChIKey of methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate?
The InChIKey is FZHNGZBBILHUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-19-13(17)6-8-21-15(22-9-7-14(18)20-2)11-4-3-5-12(16)10-11/h3-5,10,15H,6-9,16H2,1-2H3.
What are the key properties of methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate?
methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate has a molecular weight of 343.47 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate is sourced from PubChem (CID 10020338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).