2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide

C15H16N2O3S — CID 2117280

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1cccs1
InChIInChI=1S/C15H16N2O3S/c18-13(16-8-10-4-3-7-21-10)9-17-14(19)11-5-1-2-6-12(11)15(17)20/h1-4,7,11-12H,5-6,8-9H2,(H,16,18)/t11-,12-/m0/s1
InChIKeyAZOAATLDBZVDST-RYUDHWBXSA-N
MW304.37 g/mol
LogP1.32
Rot. Bonds4

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 2117280) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID2117280
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1cccs1
InChIInChI=1S/C15H16N2O3S/c18-13(16-8-10-4-3-7-21-10)9-17-14(19)11-5-1-2-6-12(11)15(17)20/h1-4,7,11-12H,5-6,8-9H2,(H,16,18)/t11-,12-/m0/s1
InChIKeyAZOAATLDBZVDST-RYUDHWBXSA-N
XLogP1.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3491079
N-(thiophen-2-ylmethyl)-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626377
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8581331
2-(5,5-dioxophenothiazin-10-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 20944781
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 42898325
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569617
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2691233
3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 53298046
2-[4-(fluoromethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 171701259

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 2117280) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1cccs1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is AZOAATLDBZVDST-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-13(16-8-10-4-3-7-21-10)9-17-14(19)11-5-1-2-6-12(11)15(17)20/h1-4,7,11-12H,5-6,8-9H2,(H,16,18)/t11-,12-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 304.37 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 2117280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).