3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C25H17N3OS — CID 5022170

About 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 5022170) has the molecular formula C25H17N3OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

• Compound Name: 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• PubChem CID: 5022170
• Molecular Formula: C25H17N3OS
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.11
• IUPAC Name: 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• SMILES: N#CC1(C#N)C(c2ccsc2)C(C(=O)c2ccccc2)N2C=Cc3ccccc3C21
• InChI: InChI=1S/C25H17N3OS/c26-15-25(16-27)21(19-11-13-30-14-19)22(23(29)18-7-2-1-3-8-18)28-12-10-17-6-4-5-9-20(17)24(25)28/h1-14,21-22,24H
• InChIKey: BCTDQUNEHWVSRF-UHFFFAOYSA-N
• XLogP: 5.16
• 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	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The IUPAC name of 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 5022170) is 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

What is the SMILES notation for 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The canonical SMILES for 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is N#CC1(C#N)C(c2ccsc2)C(C(=O)c2ccccc2)N2C=Cc3ccccc3C21.

What is the InChIKey of 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

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

What are the key properties of 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 407.50 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 5022170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).