(3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C16H10N2O4S — CID 51397386

IUPAC(3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NO[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)c1cccs1
InChIInChI=1S/C16H10N2O4S/c19-13(10-7-4-8-23-10)12-11-14(22-17-12)16(21)18(15(11)20)9-5-2-1-3-6-9/h1-8,11,14H/t11-,14-/m1/s1
InChIKeyJYZNJESGLCRSBP-BXUZGUMPSA-N
MW326.33 g/mol
LogP1.88
Rot. Bonds3

About (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51397386) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID51397386
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name(3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NO[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)c1cccs1
InChIInChI=1S/C16H10N2O4S/c19-13(10-7-4-8-23-10)12-11-14(22-17-12)16(21)18(15(11)20)9-5-2-1-3-6-9/h1-8,11,14H/t11-,14-/m1/s1
InChIKeyJYZNJESGLCRSBP-BXUZGUMPSA-N
XLogP1.88
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 15733409
(3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51397387
4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 7056198
5-phenyl-3-thiophen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 626864
(3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 163155803
5-(4-hydroxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753537
(3aS,6aS)-3-(4-nitrobenzoyl)-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27884294
(3aS,6aS)-5-(4-chlorophenyl)-3-(furan-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056126
(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062363
(3aR,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062362
(3aS,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6930805
(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056278

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51397386) is (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C(C1=NO[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)c1cccs1.
What is the InChIKey of (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is JYZNJESGLCRSBP-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H10N2O4S/c19-13(10-7-4-8-23-10)12-11-14(22-17-12)16(21)18(15(11)20)9-5-2-1-3-6-9/h1-8,11,14H/t11-,14-/m1/s1.
What are the key properties of (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 326.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51397386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).