1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride

C34H38ClNO4S2 — CID 45265755

About 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride

1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 45265755) has the molecular formula C34H38ClNO4S2 and a molecular weight of 624.27 g/mol. Its IUPAC name is 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
• PubChem CID: 45265755
• Molecular Formula: C34H38ClNO4S2
• Molecular Weight: 624.27 g/mol
• Exact Mass: 623.19
• IUPAC Name: 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1CCCCN1CCC=C(c1sccc1COCc1ccccc1)c1sccc1COCc1ccccc1
• InChI: InChI=1S/C34H37NO4S2.ClH/c36-34(37)31-15-7-8-18-35(31)19-9-14-30(32-28(16-20-40-32)24-38-22-26-10-3-1-4-11-26)33-29(17-21-41-33)25-39-23-27-12-5-2-6-13-27;/h1-6,10-14,16-17,20-21,31H,7-9,15,18-19,22-25H2,(H,36,37);1H
• InChIKey: AIRMBTXFLIHNMI-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.27
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?

The IUPAC name of 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (CID 45265755) is 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCCN1CCC=C(c1sccc1COCc1ccccc1)c1sccc1COCc1ccccc1.

What is the InChIKey of 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?

The InChIKey is AIRMBTXFLIHNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO4S2.ClH/c36-34(37)31-15-7-8-18-35(31)19-9-14-30(32-28(16-20-40-32)24-38-22-26-10-3-1-4-11-26)33-29(17-21-41-33)25-39-23-27-12-5-2-6-13-27;/h1-6,10-14,16-17,20-21,31H,7-9,15,18-19,22-25H2,(H,36,37);1H.

What are the key properties of 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?

1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 624.27 g/mol, XLogP of 8.43, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).