6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C31H25FN4S — CID 23972798

About 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 23972798) has the molecular formula C31H25FN4S and a molecular weight of 504.63 g/mol. Its IUPAC name is 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• PubChem CID: 23972798
• Molecular Formula: C31H25FN4S
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.18
• IUPAC Name: 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• SMILES: N#Cc1c(N=Cc2cn(Cc3ccccc3F)c3ccccc23)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C31H25FN4S/c32-28-12-6-4-10-23(28)19-36-20-24(25-11-5-7-13-29(25)36)17-34-31-27(16-33)26-14-15-35(21-30(26)37-31)18-22-8-2-1-3-9-22/h1-13,17,20H,14-15,18-19,21H2
• InChIKey: FDANAJCEKJTVPI-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 44.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The IUPAC name of 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 23972798) is 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

What is the SMILES notation for 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The canonical SMILES for 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is N#Cc1c(N=Cc2cn(Cc3ccccc3F)c3ccccc23)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The InChIKey is FDANAJCEKJTVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4S/c32-28-12-6-4-10-23(28)19-36-20-24(25-11-5-7-13-29(25)36)17-34-31-27(16-33)26-14-15-35(21-30(26)37-31)18-22-8-2-1-3-9-22/h1-13,17,20H,14-15,18-19,21H2.

What are the key properties of 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 504.63 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 23972798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).