(1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C25H17N3OS — CID 126477810

About (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 126477810) has the molecular formula C25H17N3OS and a molecular weight of 407.50 g/mol. Its IUPAC name is (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 126477810
• Molecular Formula: C25H17N3OS
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.11
• IUPAC Name: (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccsc1
• InChI: InChI=1S/C25H17N3OS/c26-15-25(16-27)21-11-10-17-6-4-5-9-20(17)28(21)23(22(25)19-12-13-30-14-19)24(29)18-7-2-1-3-8-18/h1-14,21-23H/t21-,22-,23+/m0/s1
• InChIKey: DYGXVFAQLKOFFH-RJGXRXQPSA-N
• XLogP: 5.03
• TPSA: 67.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 126477810) is (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

What is the SMILES notation for (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The canonical SMILES for (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccsc1.

What is the InChIKey of (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The InChIKey is DYGXVFAQLKOFFH-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H17N3OS/c26-15-25(16-27)21-11-10-17-6-4-5-9-20(17)28(21)23(22(25)19-12-13-30-14-19)24(29)18-7-2-1-3-8-18/h1-14,21-23H/t21-,22-,23+/m0/s1.

What are the key properties of (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

(1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 407.50 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 126477810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).