(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

C26H19BrFN3O2S — CID 124540862

About (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (PubChem CID 124540862) has the molecular formula C26H19BrFN3O2S and a molecular weight of 536.43 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• PubChem CID: 124540862
• Molecular Formula: C26H19BrFN3O2S
• Molecular Weight: 536.43 g/mol
• Exact Mass: 535.04
• IUPAC Name: (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• SMILES: N#C/C(=C\c1cc(Br)ccc1OCc1ccccc1F)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C26H19BrFN3O2S/c27-19-9-10-23(33-15-16-5-1-3-7-22(16)28)17(12-19)11-18(13-29)25(32)31-26-21(14-30)20-6-2-4-8-24(20)34-26/h1,3,5,7,9-12H,2,4,6,8,15H2,(H,31,32)/b18-11+
• InChIKey: AMZYQJPVNQKDQZ-WOJGMQOQSA-N
• XLogP: 6.52
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (CID 124540862) is (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

The canonical SMILES for (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is N#C/C(=C\c1cc(Br)ccc1OCc1ccccc1F)C(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

The InChIKey is AMZYQJPVNQKDQZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H19BrFN3O2S/c27-19-9-10-23(33-15-16-5-1-3-7-22(16)28)17(12-19)11-18(13-29)25(32)31-26-21(14-30)20-6-2-4-8-24(20)34-26/h1,3,5,7,9-12H,2,4,6,8,15H2,(H,31,32)/b18-11+.

What are the key properties of (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide has a molecular weight of 536.43 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 124540862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).