(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate

C16H12N2O5S — CID 42972045

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12N2O5S/c19-13(8-17-14(20)12-6-3-7-24-12)23-9-18-15(21)10-4-1-2-5-11(10)16(18)22/h1-7H,8-9H2,(H,17,20)
InChIKeyLQFCJEPZFWAKCP-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.27
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate

(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate (PubChem CID 42972045) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate
PubChem CID42972045
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12N2O5S/c19-13(8-17-14(20)12-6-3-7-24-12)23-9-18-15(21)10-4-1-2-5-11(10)16(18)22/h1-7H,8-9H2,(H,17,20)
InChIKeyLQFCJEPZFWAKCP-UHFFFAOYSA-N
XLogP1.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.27
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
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 8662263
(1,3-dioxoisoindol-2-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807779
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate
CID 55756537
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 7960051
naphthalen-1-ylmethyl 2-(thiophene-2-carbonylamino)acetate
CID 926068
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662200
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 3336196
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 2478990
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 2548047
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662439
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807973

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate (CID 42972045) is (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate is O=C(CNC(=O)c1cccs1)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is LQFCJEPZFWAKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c19-13(8-17-14(20)12-6-3-7-24-12)23-9-18-15(21)10-4-1-2-5-11(10)16(18)22/h1-7H,8-9H2,(H,17,20).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 344.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 42972045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).