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

C33H25NO5S — CID 98453058

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

(1R,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98453058) has the molecular formula C33H25NO5S and a molecular weight of 547.63 g/mol. Its IUPAC name is (1R,2S,3aR)-2-(2,3-dimethoxyphenyl)-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,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98453058
• Molecular Formula: C33H25NO5S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.15
• IUPAC Name: (1R,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1OC
• InChI: InChI=1S/C33H25NO5S/c1-38-24-14-7-12-22(30(24)39-2)27-28(29(35)25-15-8-18-40-25)34-23-13-6-3-9-19(23)16-17-26(34)33(27)31(36)20-10-4-5-11-21(20)32(33)37/h3-18,26-28H,1-2H3/t26-,27-,28-/m1/s1
• InChIKey: DORQSEXDDJNFRM-JCYYIGJDSA-N
• XLogP: 6.08
• TPSA: 72.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,2S,3aR)-2-(2,3-dimethoxyphenyl)-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,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98453058) is (1R,2S,3aR)-2-(2,3-dimethoxyphenyl)-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,2S,3aR)-2-(2,3-dimethoxyphenyl)-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,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1OC.

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

The InChIKey is DORQSEXDDJNFRM-JCYYIGJDSA-N. The full InChI is InChI=1S/C33H25NO5S/c1-38-24-14-7-12-22(30(24)39-2)27-28(29(35)25-15-8-18-40-25)34-23-13-6-3-9-19(23)16-17-26(34)33(27)31(36)20-10-4-5-11-21(20)32(33)37/h3-18,26-28H,1-2H3/t26-,27-,28-/m1/s1.

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

(1R,2S,3aR)-2-(2,3-dimethoxyphenyl)-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 547.63 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aR)-2-(2,3-dimethoxyphenyl)-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 98453058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).