[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C20H18N2O7S — CID 55355976

IUPAC[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3cccs3)cc2C1=O
InChIInChI=1S/C20H18N2O7S/c1-28-8-3-7-22-18(25)13-6-5-12(10-14(13)19(22)26)20(27)29-11-16(23)21-17(24)15-4-2-9-30-15/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,21,23,24)
InChIKeyLRMDKKJTNMZCQS-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.49
Rot. Bonds8

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55355976) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID55355976
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3cccs3)cc2C1=O
InChIInChI=1S/C20H18N2O7S/c1-28-8-3-7-22-18(25)13-6-5-12(10-14(13)19(22)26)20(27)29-11-16(23)21-17(24)15-4-2-9-30-15/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,21,23,24)
InChIKeyLRMDKKJTNMZCQS-UHFFFAOYSA-N
XLogP1.49
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639444
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639445
[2-(2-acetylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178780
[2-(1-adamantylamino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178885
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55309184
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
(4-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 26962004
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970777
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 3382223
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738458
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178749
(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55634608

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 55355976) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3cccs3)cc2C1=O.
What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LRMDKKJTNMZCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-28-8-3-7-22-18(25)13-6-5-12(10-14(13)19(22)26)20(27)29-11-16(23)21-17(24)15-4-2-9-30-15/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,21,23,24).
What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55355976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).