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

C34H38ClNO4S2 — CID 45265756

IUPAC1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)CC1
InChIInChI=1S/C34H37NO4S2.ClH/c36-34(37)28-13-18-35(19-14-28)17-7-12-31(32-29(15-20-40-32)24-38-22-26-8-3-1-4-9-26)33-30(16-21-41-33)25-39-23-27-10-5-2-6-11-27;/h1-6,8-12,15-16,20-21,28H,7,13-14,17-19,22-25H2,(H,36,37);1H
InChIKeySVAQFYCHPQILEH-UHFFFAOYSA-N
MW624.27 g/mol
LogP8.28
Rot. Bonds14

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

1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 45265756) 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-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID45265756
Molecular FormulaC34H38ClNO4S2
Molecular Weight624.27 g/mol
Exact Mass623.19
IUPAC Name1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)CC1
InChIInChI=1S/C34H37NO4S2.ClH/c36-34(37)28-13-18-35(19-14-28)17-7-12-31(32-29(15-20-40-32)24-38-22-26-8-3-1-4-9-26)33-30(16-21-41-33)25-39-23-27-10-5-2-6-11-27;/h1-6,8-12,15-16,20-21,28H,7,13-14,17-19,22-25H2,(H,36,37);1H
InChIKeySVAQFYCHPQILEH-UHFFFAOYSA-N
XLogP8.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.27
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 11678945
CID 11678945
CID 45263290
CID 45263290
CID 45263295
CID 45263295
CID 45265773
CID 45265773
CID 45263308
CID 45263308
CID 45263320
CID 45263320
CID 45263328
CID 45263328
CID 45265847
CID 45265847
CID 45263312
CID 45263312
CID 45263318
CID 45263318
CID 45265751
CID 45265751
CID 45265755
CID 45265755

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (CID 45265756) is 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)CC1.
What is the InChIKey of 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is SVAQFYCHPQILEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO4S2.ClH/c36-34(37)28-13-18-35(19-14-28)17-7-12-31(32-29(15-20-40-32)24-38-22-26-8-3-1-4-9-26)33-30(16-21-41-33)25-39-23-27-10-5-2-6-11-27;/h1-6,8-12,15-16,20-21,28H,7,13-14,17-19,22-25H2,(H,36,37);1H.
What are the key properties of 1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 624.27 g/mol, XLogP of 8.28, 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-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).