[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C19H18N2O5S — CID 7204510

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1)c1cccs1
InChIInChI=1S/C19H18N2O5S/c1-12(15-6-3-9-27-15)20-16(22)11-26-19(25)13-4-2-5-14(10-13)21-17(23)7-8-18(21)24/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyFHPLBFZVVKCJLY-LBPRGKRZSA-N
MW386.43 g/mol
LogP2.44
Rot. Bonds6

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204510) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204510
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1)c1cccs1
InChIInChI=1S/C19H18N2O5S/c1-12(15-6-3-9-27-15)20-16(22)11-26-19(25)13-4-2-5-14(10-13)21-17(23)7-8-18(21)24/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyFHPLBFZVVKCJLY-LBPRGKRZSA-N
XLogP2.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8534667
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952828
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848246
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820003
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658032
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808595
2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51096159
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-(benzylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204712

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204510) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is C[C@H](NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is FHPLBFZVVKCJLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12(15-6-3-9-27-15)20-16(22)11-26-19(25)13-4-2-5-14(10-13)21-17(23)7-8-18(21)24/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 386.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).