5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene

C36H32Br2N2OS3 — CID 158628602

About 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene

5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene (PubChem CID 158628602) has the molecular formula C36H32Br2N2OS3 and a molecular weight of 764.67 g/mol. Its IUPAC name is 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene.

Molecular Properties

• Compound Name: 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene
• PubChem CID: 158628602
• Molecular Formula: C36H32Br2N2OS3
• Molecular Weight: 764.67 g/mol
• Exact Mass: 762.00
• IUPAC Name: 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene
• SMILES: C=C.C=C=C=C=C.C=C=C=C=C(Br)C=C=C.CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(Br)cc3)c2c1N
• InChI: InChI=1S/C21H19BrN2OS3.C8H5Br.C5H4.C2H4/c1-2-3-11-28(25)21-19(23)18-15(13-6-8-14(22)9-7-13)12-16(24-20(18)27-21)17-5-4-10-26-17;1-3-5-7-8(9)6-4-2;1-3-5-4-2;1-2/h4-10,12H,2-3,11,23H2,1H3;6H,1-2H2;1-2H2;1-2H2
• InChIKey: HYXGPNWOSJVIBD-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 55.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.67
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene?

The IUPAC name of 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene (CID 158628602) is 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene.

What is the SMILES notation for 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene?

The canonical SMILES for 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene is C=C.C=C=C=C=C.C=C=C=C=C(Br)C=C=C.CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(Br)cc3)c2c1N.

What is the InChIKey of 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene?

The InChIKey is HYXGPNWOSJVIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2OS3.C8H5Br.C5H4.C2H4/c1-2-3-11-28(25)21-19(23)18-15(13-6-8-14(22)9-7-13)12-16(24-20(18)27-21)17-5-4-10-26-17;1-3-5-7-8(9)6-4-2;1-3-5-4-2;1-2/h4-10,12H,2-3,11,23H2,1H3;6H,1-2H2;1-2H2;1-2H2.

What are the key properties of 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene?

5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene has a molecular weight of 764.67 g/mol, XLogP of 11.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene is sourced from PubChem (CID 158628602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).