[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

C32H29N3O4S2 — CID 129061529

About [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 129061529) has the molecular formula C32H29N3O4S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
• PubChem CID: 129061529
• Molecular Formula: C32H29N3O4S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.16
• IUPAC Name: [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
• SMILES: CCCCCCc1cc(C)sc1-c1cc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)cs1
• InChI: InChI=1S/C32H29N3O4S2/c1-3-4-5-6-7-23-12-21(2)41-32(23)31-14-24(18-40-31)22-8-10-33-27(13-22)29-16-26(39-20-37)17-30(35-29)28-15-25(38-19-36)9-11-34-28/h8-20H,3-7H2,1-2H3
• InChIKey: BTLMVVPMIZBQGJ-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 91.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The IUPAC name of [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 129061529) is [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is CCCCCCc1cc(C)sc1-c1cc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)cs1.

What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The InChIKey is BTLMVVPMIZBQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S2/c1-3-4-5-6-7-23-12-21(2)41-32(23)31-14-24(18-40-31)22-8-10-33-27(13-22)29-16-26(39-20-37)17-30(35-29)28-15-25(38-19-36)9-11-34-28/h8-20H,3-7H2,1-2H3.

What are the key properties of [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 583.74 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 129061529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).