2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C21H15F3N2OS — CID 126214546

About 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126214546) has the molecular formula C21H15F3N2OS and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126214546
• Molecular Formula: C21H15F3N2OS
• Molecular Weight: 400.43 g/mol
• Exact Mass: 400.09
• IUPAC Name: 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N=Cc2ccc(-c3ccccc3C(F)(F)F)o2)sc2c1CCCC2
• InChI: InChI=1S/C21H15F3N2OS/c22-21(23,24)17-7-3-1-6-15(17)18-10-9-13(27-18)12-26-20-16(11-25)14-5-2-4-8-19(14)28-20/h1,3,6-7,9-10,12H,2,4-5,8H2
• InChIKey: FFVGTEDBZALZPI-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 49.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.43
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126214546) is 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=Cc2ccc(-c3ccccc3C(F)(F)F)o2)sc2c1CCCC2.

What is the InChIKey of 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is FFVGTEDBZALZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2OS/c22-21(23,24)17-7-3-1-6-15(17)18-10-9-13(27-18)12-26-20-16(11-25)14-5-2-4-8-19(14)28-20/h1,3,6-7,9-10,12H,2,4-5,8H2.

What are the key properties of 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 400.43 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126214546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).