[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C17H22N2O5S — CID 29174702

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C17H22N2O5S/c1-23-9-8-18-16(21)11-25-14-5-3-2-4-13(14)17(22)24-10-15(20)19-12-6-7-12/h2-5,12H,6-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyBXQNFJYJNYZOFA-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.98
Rot. Bonds10

About [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 29174702) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID29174702
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C17H22N2O5S/c1-23-9-8-18-16(21)11-25-14-5-3-2-4-13(14)17(22)24-10-15(20)19-12-6-7-12/h2-5,12H,6-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyBXQNFJYJNYZOFA-UHFFFAOYSA-N
XLogP0.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605607
[2-(cyclopropylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658293
2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 71914780
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590255
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 43032786
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
N-(2-methoxyethyl)-2-[2-(4-methylpiperidine-1-carbonyl)phenyl]sulfanylacetamide
CID 34742424
[2-(3-acetylanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308717
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 16543862
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605610
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 29174702) is [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is BXQNFJYJNYZOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-23-9-8-18-16(21)11-25-14-5-3-2-4-13(14)17(22)24-10-15(20)19-12-6-7-12/h2-5,12H,6-11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 366.44 g/mol, XLogP of 0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 29174702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).