(3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H14N2O3S — CID 98366131

IUPAC(3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C16H14N2O3S/c19-15-11-4-1-2-5-12(11)16(20)18(15)8-10-9-21-14(17-10)13-6-3-7-22-13/h1-3,6-7,9,11-12H,4-5,8H2/t11-,12-/m1/s1
InChIKeySOJDJNPYBAFIMN-VXGBXAGGSA-N
MW314.37 g/mol
LogP2.85
Rot. Bonds3

About (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98366131) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98366131
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C16H14N2O3S/c19-15-11-4-1-2-5-12(11)16(20)18(15)8-10-9-21-14(17-10)13-6-3-7-22-13/h1-3,6-7,9,11-12H,4-5,8H2/t11-,12-/m1/s1
InChIKeySOJDJNPYBAFIMN-VXGBXAGGSA-N
XLogP2.85
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98366131) is (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1coc(-c2cccs2)n1.
What is the InChIKey of (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SOJDJNPYBAFIMN-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-15-11-4-1-2-5-12(11)16(20)18(15)8-10-9-21-14(17-10)13-6-3-7-22-13/h1-3,6-7,9,11-12H,4-5,8H2/t11-,12-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 314.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98366131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).