methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate

C17H19NO6S — CID 102525016

IUPACmethyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate
SMILESCCOC(=O)SC(CCC(=O)OC)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19NO6S/c1-3-24-17(22)25-11(8-9-14(19)23-2)10-18-15(20)12-6-4-5-7-13(12)16(18)21/h4-7,11H,3,8-10H2,1-2H3
InChIKeyGAKQAGXZPDGXAP-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.49
Rot. Bonds7

About methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate

methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate (PubChem CID 102525016) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate
PubChem CID102525016
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Namemethyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate
SMILESCCOC(=O)SC(CCC(=O)OC)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19NO6S/c1-3-24-17(22)25-11(8-9-14(19)23-2)10-18-15(20)12-6-4-5-7-13(12)16(18)21/h4-7,11H,3,8-10H2,1-2H3
InChIKeyGAKQAGXZPDGXAP-UHFFFAOYSA-N
XLogP2.49
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
CID 594911
[(2R)-1-(1,3-dioxoisoindol-2-yl)pentan-2-yl]carbamic acid
CID 150921209
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate
CID 42638687

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate?
The IUPAC name of methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate (CID 102525016) is methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate.
What is the SMILES notation for methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate?
The canonical SMILES for methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate is CCOC(=O)SC(CCC(=O)OC)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate?
The InChIKey is GAKQAGXZPDGXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-3-24-17(22)25-11(8-9-14(19)23-2)10-18-15(20)12-6-4-5-7-13(12)16(18)21/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate?
methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate has a molecular weight of 365.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate is sourced from PubChem (CID 102525016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).