methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate

C26H22Cl2N2O5S — CID 98171736

About methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 98171736) has the molecular formula C26H22Cl2N2O5S and a molecular weight of 545.44 g/mol. Its IUPAC name is methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 98171736
• Molecular Formula: C26H22Cl2N2O5S
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.06
• IUPAC Name: methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3ccc(Cl)cc3Cl)C2=O)sc(C)c1C
• InChI: InChI=1S/C26H22Cl2N2O5S/c1-12-7-5-6-8-18(12)30-21(16-10-9-15(27)11-17(16)28)20-22(35-30)24(32)29(23(20)31)25-19(26(33)34-4)13(2)14(3)36-25/h5-11,20-22H,1-4H3/t20-,21+,22-/m1/s1
• InChIKey: RGMSCIUEXKEGHY-BHIFYINESA-N
• XLogP: 5.82
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate (CID 98171736) is methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3ccc(Cl)cc3Cl)C2=O)sc(C)c1C.

What is the InChIKey of methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is RGMSCIUEXKEGHY-BHIFYINESA-N. The full InChI is InChI=1S/C26H22Cl2N2O5S/c1-12-7-5-6-8-18(12)30-21(16-10-9-15(27)11-17(16)28)20-22(35-30)24(32)29(23(20)31)25-19(26(33)34-4)13(2)14(3)36-25/h5-11,20-22H,1-4H3/t20-,21+,22-/m1/s1.

What are the key properties of methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 545.44 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 98171736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).