4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde

C34H31NO4S2 — CID 143085048

About 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde

4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde (PubChem CID 143085048) has the molecular formula C34H31NO4S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde
• PubChem CID: 143085048
• Molecular Formula: C34H31NO4S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.17
• IUPAC Name: 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde
• SMILES: O=Cc1ccc(-c2sc3cc(OSc4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C34H31NO4S2/c36-24-25-9-11-26(12-10-25)34-33(31-18-17-29(23-32(31)40-34)39-41-30-7-3-1-4-8-30)38-28-15-13-27(14-16-28)37-22-21-35-19-5-2-6-20-35/h1,3-4,7-18,23-24H,2,5-6,19-22H2
• InChIKey: AMVSEJPMUYUDSF-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 48.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde?

The IUPAC name of 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde (CID 143085048) is 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde.

What is the SMILES notation for 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde?

The canonical SMILES for 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde is O=Cc1ccc(-c2sc3cc(OSc4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.

What is the InChIKey of 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde?

The InChIKey is AMVSEJPMUYUDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO4S2/c36-24-25-9-11-26(12-10-25)34-33(31-18-17-29(23-32(31)40-34)39-41-30-7-3-1-4-8-30)38-28-15-13-27(14-16-28)37-22-21-35-19-5-2-6-20-35/h1,3-4,7-18,23-24H,2,5-6,19-22H2.

What are the key properties of 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde?

4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde has a molecular weight of 581.76 g/mol, XLogP of 9.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde is sourced from PubChem (CID 143085048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).