[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate

C20H23NO5S — CID 7874743

IUPAC[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NCCSCc2ccccc2)c1
InChIInChI=1S/C20H23NO5S/c1-24-17-10-16(11-18(12-17)25-2)20(23)26-13-19(22)21-8-9-27-14-15-6-4-3-5-7-15/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,21,22)
InChIKeyBLTZPQYYMJVVST-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.91
Rot. Bonds10

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 7874743) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID7874743
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NCCSCc2ccccc2)c1
InChIInChI=1S/C20H23NO5S/c1-24-17-10-16(11-18(12-17)25-2)20(23)26-13-19(22)21-8-9-27-14-15-6-4-3-5-7-15/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,21,22)
InChIKeyBLTZPQYYMJVVST-UHFFFAOYSA-N
XLogP2.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate
CID 7886712
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7569882
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7488750
2-(3-methoxyphenoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 94870746
(2R)-N-(2-benzylsulfanylethyl)-2-(3-methoxyphenoxy)butanamide
CID 28579105
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 50929518
N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide
CID 21368216
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7627760
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
CID 9228714

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate (CID 7874743) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)NCCSCc2ccccc2)c1.
What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is BLTZPQYYMJVVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-24-17-10-16(11-18(12-17)25-2)20(23)26-13-19(22)21-8-9-27-14-15-6-4-3-5-7-15/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,21,22).
What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 389.47 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 7874743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).