(3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H18N2O4S — CID 11880849

IUPAC(3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-27-16-11-9-14(10-12-16)23-21(25)18-19(17-8-5-13-29-17)24(28-20(18)22(23)26)15-6-3-2-4-7-15/h2-13,18-20H,1H3/t18-,19+,20+/m1/s1
InChIKeyBBDZXTPMYXECLD-AABGKKOBSA-N
MW406.46 g/mol
LogP3.81
Rot. Bonds4

About (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11880849) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID11880849
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name(3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-27-16-11-9-14(10-12-16)23-21(25)18-19(17-8-5-13-29-17)24(28-20(18)22(23)26)15-6-3-2-4-7-15/h2-13,18-20H,1H3/t18-,19+,20+/m1/s1
InChIKeyBBDZXTPMYXECLD-AABGKKOBSA-N
XLogP3.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.81
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

(3R,3aS,6aR)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1075935
(3R,3aR,6aS)-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880709
(3R,3aS,6aR)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 983131
(3R,3aR,6aS)-5-(4-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880690
(3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349913
(3S,3aS,6aS)-2-(4-chlorophenyl)-5-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6547162
(3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586470
(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1322900
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
(3S,3aR,6aS)-3,5-bis(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1043935
5-methyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 646715
(3R,3aS,6aS)-5-methyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589521

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11880849) is (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1.
What is the InChIKey of (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is BBDZXTPMYXECLD-AABGKKOBSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-27-16-11-9-14(10-12-16)23-21(25)18-19(17-8-5-13-29-17)24(28-20(18)22(23)26)15-6-3-2-4-7-15/h2-13,18-20H,1H3/t18-,19+,20+/m1/s1.
What are the key properties of (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 406.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11880849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).