4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C29H39Br2N3S3 — CID 66781149

About 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 66781149) has the molecular formula C29H39Br2N3S3 and a molecular weight of 685.66 g/mol. Its IUPAC name is 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
• PubChem CID: 66781149
• Molecular Formula: C29H39Br2N3S3
• Molecular Weight: 685.66 g/mol
• Exact Mass: 683.07
• IUPAC Name: 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
• SMILES: CCCCC(CC)Cc1cc(-c2cnc(C3=CC(CC(CC)CCCC)C(Br)S3)c3nsnc23)sc1Br
• InChI: InChI=1S/C29H39Br2N3S3/c1-5-9-11-18(7-3)13-20-15-23(35-28(20)30)22-17-32-26(27-25(22)33-37-34-27)24-16-21(29(31)36-24)14-19(8-4)12-10-6-2/h15-19,21,29H,5-14H2,1-4H3
• InChIKey: DUMMEHSYTANACH-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.66
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The IUPAC name of 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 66781149) is 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

What is the SMILES notation for 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The canonical SMILES for 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCC(CC)Cc1cc(-c2cnc(C3=CC(CC(CC)CCCC)C(Br)S3)c3nsnc23)sc1Br.

What is the InChIKey of 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The InChIKey is DUMMEHSYTANACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Br2N3S3/c1-5-9-11-18(7-3)13-20-15-23(35-28(20)30)22-17-32-26(27-25(22)33-37-34-27)24-16-21(29(31)36-24)14-19(8-4)12-10-6-2/h15-19,21,29H,5-14H2,1-4H3.

What are the key properties of 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 685.66 g/mol, XLogP of 11.37, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 66781149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).