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

C21H15N3O5S — CID 27851043

IUPAC(3R,3aS,6aS)-5-(3-nitrophenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccs2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N3O5S/c25-20-17-18(16-10-5-11-30-16)23(13-6-2-1-3-7-13)29-19(17)21(26)22(20)14-8-4-9-15(12-14)24(27)28/h1-12,17-19H/t17-,18-,19-/m0/s1
InChIKeyDKUPHKMYSNNQSX-FHWLQOOXSA-N
MW421.43 g/mol
LogP3.71
Rot. Bonds4

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

(3R,3aS,6aS)-5-(3-nitrophenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27851043) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(3-nitrophenyl)-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,3aS,6aS)-5-(3-nitrophenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27851043
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name(3R,3aS,6aS)-5-(3-nitrophenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccs2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N3O5S/c25-20-17-18(16-10-5-11-30-16)23(13-6-2-1-3-7-13)29-19(17)21(26)22(20)14-8-4-9-15(12-14)24(27)28/h1-12,17-19H/t17-,18-,19-/m0/s1
InChIKeyDKUPHKMYSNNQSX-FHWLQOOXSA-N
XLogP3.71
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,6aS)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124721926
2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2918112
(3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880843
5-(3-nitrophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23822408
(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124712180
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
(3R,3aS,6aS)-3-(4-methylphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580169
(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525624
(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
(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
(3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98372012
3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4977255

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(3-nitrophenyl)-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,3aS,6aS)-5-(3-nitrophenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27851043) is (3R,3aS,6aS)-5-(3-nitrophenyl)-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,3aS,6aS)-5-(3-nitrophenyl)-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,3aS,6aS)-5-(3-nitrophenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccs2)C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3R,3aS,6aS)-5-(3-nitrophenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is DKUPHKMYSNNQSX-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-20-17-18(16-10-5-11-30-16)23(13-6-2-1-3-7-13)29-19(17)21(26)22(20)14-8-4-9-15(12-14)24(27)28/h1-12,17-19H/t17-,18-,19-/m0/s1.
What are the key properties of (3R,3aS,6aS)-5-(3-nitrophenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-5-(3-nitrophenyl)-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 421.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-(3-nitrophenyl)-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 27851043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).