7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine

C37H39F2N3S3 — CID 167359318

About 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine

7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 167359318) has the molecular formula C37H39F2N3S3 and a molecular weight of 659.94 g/mol. Its IUPAC name is 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine
• PubChem CID: 167359318
• Molecular Formula: C37H39F2N3S3
• Molecular Weight: 659.94 g/mol
• Exact Mass: 659.23
• IUPAC Name: 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine
• SMILES: CCCCCc1ccc(-c2ncc(-c3cc4sc(-c5ccc(CCC(CC)CCCC)cc5F)cc4s3)c3nsnc23)c(F)c1
• InChI: InChI=1S/C37H39F2N3S3/c1-4-7-9-11-24-15-17-27(30(39)18-24)35-37-36(41-45-42-37)28(22-40-35)32-21-34-33(44-32)20-31(43-34)26-16-14-25(19-29(26)38)13-12-23(6-3)10-8-5-2/h14-23H,4-13H2,1-3H3
• InChIKey: FBYRGCSOMVKDMJ-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.94
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine?

The IUPAC name of 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 167359318) is 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine.

What is the SMILES notation for 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine?

The canonical SMILES for 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCc1ccc(-c2ncc(-c3cc4sc(-c5ccc(CCC(CC)CCCC)cc5F)cc4s3)c3nsnc23)c(F)c1.

What is the InChIKey of 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine?

The InChIKey is FBYRGCSOMVKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N3S3/c1-4-7-9-11-24-15-17-27(30(39)18-24)35-37-36(41-45-42-37)28(22-40-35)32-21-34-33(44-32)20-31(43-34)26-16-14-25(19-29(26)38)13-12-23(6-3)10-8-5-2/h14-23H,4-13H2,1-3H3.

What are the key properties of 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine?

7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 659.94 g/mol, XLogP of 12.52, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-4-(2-fluoro-4-pentylphenyl)-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 167359318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).