(3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C17H14N2O4S2 — CID 11898722

IUPAC(3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cc(C2=NO[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c([S@@](C)=O)s1
InChIInChI=1S/C17H14N2O4S2/c1-9-8-11(17(24-9)25(2)22)13-12-14(23-18-13)16(21)19(15(12)20)10-6-4-3-5-7-10/h3-8,12,14H,1-2H3/t12-,14+,25-/m1/s1
InChIKeyVFGMJZZXZCHQKS-CLEYPRHESA-N
MW374.44 g/mol
LogP2.09
Rot. Bonds3

About (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11898722) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID11898722
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name(3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cc(C2=NO[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c([S@@](C)=O)s1
InChIInChI=1S/C17H14N2O4S2/c1-9-8-11(17(24-9)25(2)22)13-12-14(23-18-13)16(21)19(15(12)20)10-6-4-3-5-7-10/h3-8,12,14H,1-2H3/t12-,14+,25-/m1/s1
InChIKeyVFGMJZZXZCHQKS-CLEYPRHESA-N
XLogP2.09
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.09
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

(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
5-phenyl-3-thiophen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 626864
(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707902
5-phenyl-3-propan-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11536215
(3aS,6aR)-3,5-bis(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6546665
(3aS,6aR)-3-(4-bromophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27815821
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660506
(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198426
(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472306
(3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98170160
(3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98195532
(3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51397386

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11898722) is (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cc(C2=NO[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c([S@@](C)=O)s1.
What is the InChIKey of (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VFGMJZZXZCHQKS-CLEYPRHESA-N. The full InChI is InChI=1S/C17H14N2O4S2/c1-9-8-11(17(24-9)25(2)22)13-12-14(23-18-13)16(21)19(15(12)20)10-6-4-3-5-7-10/h3-8,12,14H,1-2H3/t12-,14+,25-/m1/s1.
What are the key properties of (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 374.44 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11898722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).