(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C20H20N2O4S — CID 7605629

IUPAC(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C20H20N2O4S/c1-25-11-10-22-19(23)14-27-18-5-3-2-4-17(18)20(24)26-13-16-8-6-15(12-21)7-9-16/h2-9H,10-11,13-14H2,1H3,(H,22,23)
InChIKeyOMGJOGVRKISCSJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.77
Rot. Bonds9

About (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7605629) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7605629
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C20H20N2O4S/c1-25-11-10-22-19(23)14-27-18-5-3-2-4-17(18)20(24)26-13-16-8-6-15(12-21)7-9-16/h2-9H,10-11,13-14H2,1H3,(H,22,23)
InChIKeyOMGJOGVRKISCSJ-UHFFFAOYSA-N
XLogP2.77
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590255
2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 71914780
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308439
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
[(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42976494
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624332
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
N-(2-amino-2-methylpropyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119627706
N-[2-(4-chlorophenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
CID 34666615

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 7605629) is (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is OMGJOGVRKISCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-11-10-22-19(23)14-27-18-5-3-2-4-17(18)20(24)26-13-16-8-6-15(12-21)7-9-16/h2-9H,10-11,13-14H2,1H3,(H,22,23).
What are the key properties of (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 384.46 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7605629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).