(3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H24N2O4S — CID 7896947

IUPAC(3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(SC)cc3)C2=O)cc1
InChIInChI=1S/C26H24N2O4S/c1-3-31-20-13-11-18(12-14-20)27-25(29)22-23(17-9-15-21(33-2)16-10-17)28(32-24(22)26(27)30)19-7-5-4-6-8-19/h4-16,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1
InChIKeyNCVJUURNGMHNGL-TZRRMPRUSA-N
MW460.56 g/mol
LogP4.86
Rot. Bonds6

About (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7896947) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7896947
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name(3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(SC)cc3)C2=O)cc1
InChIInChI=1S/C26H24N2O4S/c1-3-31-20-13-11-18(12-14-20)27-25(29)22-23(17-9-15-21(33-2)16-10-17)28(32-24(22)26(27)30)19-7-5-4-6-8-19/h4-16,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1
InChIKeyNCVJUURNGMHNGL-TZRRMPRUSA-N
XLogP4.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

(3R,3aR,6aR)-3-(4-methylsulfanylphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360754
(3S,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958546
(3R,3aR,6aS)-3-(4-methylsulfanylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7165496
(3S,3aR,6aS)-3-(4-methylsulfanylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1073075
(3S,3aS,6aR)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100883843
(3R,3aR,6aR)-3-(4-ethoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360898
(3R,3aS,6aS)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586740
5-(4-ethoxyphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3893875
(3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457823
(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98177857
(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6561196
(3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528691

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7896947) is (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(SC)cc3)C2=O)cc1.
What is the InChIKey of (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is NCVJUURNGMHNGL-TZRRMPRUSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-3-31-20-13-11-18(12-14-20)27-25(29)22-23(17-9-15-21(33-2)16-10-17)28(32-24(22)26(27)30)19-7-5-4-6-8-19/h4-16,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1.
What are the key properties of (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 460.56 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7896947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).