(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C24H23N3O2S — CID 7262622

About (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7262622) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
• PubChem CID: 7262622
• Molecular Formula: C24H23N3O2S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.15
• IUPAC Name: (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
• SMILES: Cc1cccc(-c2nnc(S[C@H](C)C(=O)c3cc(C)n(-c4ccccc4)c3C)o2)c1
• InChI: InChI=1S/C24H23N3O2S/c1-15-9-8-10-19(13-15)23-25-26-24(29-23)30-18(4)22(28)21-14-16(2)27(17(21)3)20-11-6-5-7-12-20/h5-14,18H,1-4H3/t18-/m1/s1
• InChIKey: AZHHJCKLVLSSQL-GOSISDBHSA-N
• XLogP: 5.82
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?

The IUPAC name of (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 7262622) is (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

What is the SMILES notation for (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?

The canonical SMILES for (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is Cc1cccc(-c2nnc(S[C@H](C)C(=O)c3cc(C)n(-c4ccccc4)c3C)o2)c1.

What is the InChIKey of (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?

The InChIKey is AZHHJCKLVLSSQL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-9-8-10-19(13-15)23-25-26-24(29-23)30-18(4)22(28)21-14-16(2)27(17(21)3)20-11-6-5-7-12-20/h5-14,18H,1-4H3/t18-/m1/s1.

What are the key properties of (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?

(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 417.53 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7262622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).