(1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H25NO4S — CID 98178078

About (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98178078) has the molecular formula C33H25NO4S and a molecular weight of 531.63 g/mol. Its IUPAC name is (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98178078
• Molecular Formula: C33H25NO4S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.15
• IUPAC Name: (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CCOc1ccccc1[C@H]1[C@H](C(=O)c2cccs2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C33H25NO4S/c1-2-38-25-15-8-6-13-23(25)28-29(30(35)26-16-9-19-39-26)34-24-14-7-3-10-20(24)17-18-27(34)33(28)31(36)21-11-4-5-12-22(21)32(33)37/h3-19,27-29H,2H2,1H3/t27-,28-,29+/m0/s1
• InChIKey: WJOSOHSIRFIVRB-YTCPBCGMSA-N
• XLogP: 6.46
• TPSA: 63.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98178078) is (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CCOc1ccccc1[C@H]1[C@H](C(=O)c2cccs2)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O.

What is the InChIKey of (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is WJOSOHSIRFIVRB-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H25NO4S/c1-2-38-25-15-8-6-13-23(25)28-29(30(35)26-16-9-19-39-26)34-24-14-7-3-10-20(24)17-18-27(34)33(28)31(36)21-11-4-5-12-22(21)32(33)37/h3-19,27-29H,2H2,1H3/t27-,28-,29+/m0/s1.

What are the key properties of (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 531.63 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98178078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).