1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine

C33H29NS2 — CID 59940299

About 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine

1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine (PubChem CID 59940299) has the molecular formula C33H29NS2 and a molecular weight of 503.74 g/mol. Its IUPAC name is 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine.

Molecular Properties

• Compound Name: 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine
• PubChem CID: 59940299
• Molecular Formula: C33H29NS2
• Molecular Weight: 503.74 g/mol
• Exact Mass: 503.17
• IUPAC Name: 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine
• SMILES: C(/C=C/c1cc(-c2ccccc2)cc2ccccc12)=C\c1ccc(-c2ccc(N3CCCCC3)s2)s1
• InChI: InChI=1S/C33H29NS2/c1-3-11-25(12-4-1)28-23-26(30-16-8-6-14-27(30)24-28)13-5-7-15-29-17-18-31(35-29)32-19-20-33(36-32)34-21-9-2-10-22-34/h1,3-8,11-20,23-24H,2,9-10,21-22H2/b13-5+,15-7+
• InChIKey: MBRVFSGMIAAXPO-UQOMUMHLSA-N
• XLogP: 10.01
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.74
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine?

The IUPAC name of 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine (CID 59940299) is 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine.

What is the SMILES notation for 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine?

The canonical SMILES for 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine is C(/C=C/c1cc(-c2ccccc2)cc2ccccc12)=C\c1ccc(-c2ccc(N3CCCCC3)s2)s1.

What is the InChIKey of 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine?

The InChIKey is MBRVFSGMIAAXPO-UQOMUMHLSA-N. The full InChI is InChI=1S/C33H29NS2/c1-3-11-25(12-4-1)28-23-26(30-16-8-6-14-27(30)24-28)13-5-7-15-29-17-18-31(35-29)32-19-20-33(36-32)34-21-9-2-10-22-34/h1,3-8,11-20,23-24H,2,9-10,21-22H2/b13-5+,15-7+.

What are the key properties of 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine?

1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine has a molecular weight of 503.74 g/mol, XLogP of 10.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine is sourced from PubChem (CID 59940299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).