(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C32H34BrN3O2S2 — CID 175059217

About (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 175059217) has the molecular formula C32H34BrN3O2S2 and a molecular weight of 636.68 g/mol. Its IUPAC name is (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 175059217
• Molecular Formula: C32H34BrN3O2S2
• Molecular Weight: 636.68 g/mol
• Exact Mass: 635.13
• IUPAC Name: (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: CCCCCCc1nc2c(-c3ccc(Br)s3)ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)c2nc1CCCCCC
• InChI: InChI=1S/C32H34BrN3O2S2/c1-3-5-7-9-11-25-26(12-10-8-6-4-2)36-31-24(28-17-18-29(33)40-28)15-14-23(30(31)35-25)27-16-13-22(39-27)19-21(20-34)32(37)38/h13-19H,3-12H2,1-2H3,(H,37,38)/b21-19+
• InChIKey: ZPHSILKTBDTBCM-XUTLUUPISA-N
• XLogP: 10.09
• TPSA: 86.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 175059217) is (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1nc2c(-c3ccc(Br)s3)ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)c2nc1CCCCCC.

What is the InChIKey of (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is ZPHSILKTBDTBCM-XUTLUUPISA-N. The full InChI is InChI=1S/C32H34BrN3O2S2/c1-3-5-7-9-11-25-26(12-10-8-6-4-2)36-31-24(28-17-18-29(33)40-28)15-14-23(30(31)35-25)27-16-13-22(39-27)19-21(20-34)32(37)38/h13-19H,3-12H2,1-2H3,(H,37,38)/b21-19+.

What are the key properties of (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 636.68 g/mol, XLogP of 10.09, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 175059217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).