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

C31H20ClNO3S — CID 98451732

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

(1S,2S,3aS)-2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98451732) has the molecular formula C31H20ClNO3S and a molecular weight of 522.03 g/mol. Its IUPAC name is (1S,2S,3aS)-2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98451732
• Molecular Formula: C31H20ClNO3S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.09
• IUPAC Name: (1S,2S,3aS)-2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H20ClNO3S/c32-22-12-5-4-11-21(22)26-27(28(34)24-14-7-17-37-24)33-23-13-6-1-8-18(23)15-16-25(33)31(26)29(35)19-9-2-3-10-20(19)30(31)36/h1-17,25-27H/t25-,26-,27-/m0/s1
• InChIKey: KIAFULROTPOWJM-QKDODKLFSA-N
• XLogP: 6.72
• TPSA: 54.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (1S,2S,3aS)-2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98451732) is (1S,2S,3aS)-2-(2-chlorophenyl)-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 (1S,2S,3aS)-2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12.

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

The InChIKey is KIAFULROTPOWJM-QKDODKLFSA-N. The full InChI is InChI=1S/C31H20ClNO3S/c32-22-12-5-4-11-21(22)26-27(28(34)24-14-7-17-37-24)33-23-13-6-1-8-18(23)15-16-25(33)31(26)29(35)19-9-2-3-10-20(19)30(31)36/h1-17,25-27H/t25-,26-,27-/m0/s1.

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

(1S,2S,3aS)-2-(2-chlorophenyl)-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 522.03 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-2-(2-chlorophenyl)-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 98451732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).