[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C20H20N2O5S — CID 35304587

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-21(10-15-8-9-28-13-15)19(25)12-27-20(26)16-4-2-14(3-5-16)11-22-17(23)6-7-18(22)24/h2-5,8-9,13H,6-7,10-12H2,1H3
InChIKeyIVKYJMOTQKNTTH-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.21
Rot. Bonds7

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 35304587) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID35304587
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-21(10-15-8-9-28-13-15)19(25)12-27-20(26)16-4-2-14(3-5-16)11-22-17(23)6-7-18(22)24/h2-5,8-9,13H,6-7,10-12H2,1H3
InChIKeyIVKYJMOTQKNTTH-UHFFFAOYSA-N
XLogP2.21
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808478
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201305
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200491
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199747
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 35152215
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344669
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704027
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888336
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703777
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203756
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 9231185

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 35304587) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is CN(Cc1ccsc1)C(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is IVKYJMOTQKNTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-21(10-15-8-9-28-13-15)19(25)12-27-20(26)16-4-2-14(3-5-16)11-22-17(23)6-7-18(22)24/h2-5,8-9,13H,6-7,10-12H2,1H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 35304587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).