2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate

C23H18N2O5S — CID 55756537

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C23H18N2O5S/c26-20(19-6-3-13-31-19)24-14-15-7-9-16(10-8-15)23(29)30-12-11-25-21(27)17-4-1-2-5-18(17)22(25)28/h1-10,13H,11-12,14H2,(H,24,26)
InChIKeyCAELBXVGZBDWOH-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.13
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate (PubChem CID 55756537) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate
PubChem CID55756537
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C23H18N2O5S/c26-20(19-6-3-13-31-19)24-14-15-7-9-16(10-8-15)23(29)30-12-11-25-21(27)17-4-1-2-5-18(17)22(25)28/h1-10,13H,11-12,14H2,(H,24,26)
InChIKeyCAELBXVGZBDWOH-UHFFFAOYSA-N
XLogP3.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.13
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-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 7808070
(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 42972045
N-benzylthiophene-2-carboxamide
CID 574227
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744408
4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
CID 46811990
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55355976
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
N-[[4-(thiophen-3-ylmethylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 55766242
3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate
CID 84558990

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate (CID 55756537) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(CNC(=O)c2cccs2)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate?
The InChIKey is CAELBXVGZBDWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c26-20(19-6-3-13-31-19)24-14-15-7-9-16(10-8-15)23(29)30-12-11-25-21(27)17-4-1-2-5-18(17)22(25)28/h1-10,13H,11-12,14H2,(H,24,26).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate has a molecular weight of 434.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate is sourced from PubChem (CID 55756537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).