[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C21H26N2O5S — CID 7605610

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C21H26N2O5S/c1-14-11-17(15(2)23(14)3)18(24)12-28-21(26)16-7-5-6-8-19(16)29-13-20(25)22-9-10-27-4/h5-8,11H,9-10,12-13H2,1-4H3,(H,22,25)
InChIKeyUVCGFARDEFODFP-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.54
Rot. Bonds10

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7605610) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7605610
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C21H26N2O5S/c1-14-11-17(15(2)23(14)3)18(24)12-28-21(26)16-7-5-6-8-19(16)29-13-20(25)22-9-10-27-4/h5-8,11H,9-10,12-13H2,1-4H3,(H,22,25)
InChIKeyUVCGFARDEFODFP-UHFFFAOYSA-N
XLogP2.54
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 43032786
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590250
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590255
[2-(3-acetylanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308717
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605607
[(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42976494
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308750
2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 71914780
2-(2-oxopyrrolidin-1-yl)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55345813

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 7605610) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is UVCGFARDEFODFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-11-17(15(2)23(14)3)18(24)12-28-21(26)16-7-5-6-8-19(16)29-13-20(25)22-9-10-27-4/h5-8,11H,9-10,12-13H2,1-4H3,(H,22,25).
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 418.52 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7605610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).