4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde

C30H33NO4S — CID 163866425

About 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde

4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 163866425) has the molecular formula C30H33NO4S and a molecular weight of 503.66 g/mol. Its IUPAC name is 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
• PubChem CID: 163866425
• Molecular Formula: C30H33NO4S
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.21
• IUPAC Name: 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
• SMILES: COc1ccc2c(Oc3ccc(OCCN4CCCCCC4)cc3)c(C3=CCC(C=O)C=C3)sc2c1
• InChI: InChI=1S/C30H33NO4S/c1-33-26-14-15-27-28(20-26)36-30(23-8-6-22(21-32)7-9-23)29(27)35-25-12-10-24(11-13-25)34-19-18-31-16-4-2-3-5-17-31/h6,8-15,20-22H,2-5,7,16-19H2,1H3
• InChIKey: PHAGFXLXUZZKAB-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde?

The IUPAC name of 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde (CID 163866425) is 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde.

What is the SMILES notation for 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde?

The canonical SMILES for 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde is COc1ccc2c(Oc3ccc(OCCN4CCCCCC4)cc3)c(C3=CCC(C=O)C=C3)sc2c1.

What is the InChIKey of 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde?

The InChIKey is PHAGFXLXUZZKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4S/c1-33-26-14-15-27-28(20-26)36-30(23-8-6-22(21-32)7-9-23)29(27)35-25-12-10-24(11-13-25)34-19-18-31-16-4-2-3-5-17-31/h6,8-15,20-22H,2-5,7,16-19H2,1H3.

What are the key properties of 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde?

4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 503.66 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 163866425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).