2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H13NO2S — CID 3491079

IUPAC2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1cccs1
InChIInChI=1S/C13H13NO2S/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-4,7,10-11H,5-6,8H2
InChIKeyIDDIBBMCNOMONO-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.20
Rot. Bonds2

About 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3491079) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3491079
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1cccs1
InChIInChI=1S/C13H13NO2S/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-4,7,10-11H,5-6,8H2
InChIKeyIDDIBBMCNOMONO-UHFFFAOYSA-N
XLogP2.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 2117280
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4881194
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4015061
(3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98366131
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657
2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetic acid
CID 21480801
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 51656563
(3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530338
1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 650254

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3491079) is 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1Cc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IDDIBBMCNOMONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-4,7,10-11H,5-6,8H2.
What are the key properties of 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 247.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3491079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).