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

C27H22BrN3O2S — CID 21382703

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

(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (PubChem CID 21382703) has the molecular formula C27H22BrN3O2S and a molecular weight of 532.46 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(4-methylphenyl)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-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• PubChem CID: 21382703
• Molecular Formula: C27H22BrN3O2S
• Molecular Weight: 532.46 g/mol
• Exact Mass: 531.06
• IUPAC Name: (E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• SMILES: Cc1ccc(COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1
• InChI: InChI=1S/C27H22BrN3O2S/c1-17-6-8-18(9-7-17)16-33-24-11-10-21(28)13-19(24)12-20(14-29)26(32)31-27-23(15-30)22-4-2-3-5-25(22)34-27/h6-13H,2-5,16H2,1H3,(H,31,32)/b20-12+
• InChIKey: LJZUFARCYXRMAG-UDWIEESQSA-N
• XLogP: 6.69
• 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	532.46
LogP ≤ 5	6.69
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-[(4-methylphenyl)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-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (CID 21382703) is (E)-3-[5-bromo-2-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is Cc1ccc(COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1.

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

The InChIKey is LJZUFARCYXRMAG-UDWIEESQSA-N. The full InChI is InChI=1S/C27H22BrN3O2S/c1-17-6-8-18(9-7-17)16-33-24-11-10-21(28)13-19(24)12-20(14-29)26(32)31-27-23(15-30)22-4-2-3-5-25(22)34-27/h6-13H,2-5,16H2,1H3,(H,31,32)/b20-12+.

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

(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide has a molecular weight of 532.46 g/mol, XLogP of 6.69, 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-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 21382703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).