(3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride

C19H24ClNO2S2 — CID 45264391

IUPAC(3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1cccs1.Cl
InChIInChI=1S/C19H23NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4,6-8,11-12,15H,2-3,5,9-10,13H2,1H3,(H,21,22);1H/b16-6-;/t15-;/m1./s1
InChIKeyXROYBEWJMMPOJM-FDSSRHITSA-N
MW397.99 g/mol
LogP5.16
Rot. Bonds6

About (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264391) has the molecular formula C19H24ClNO2S2 and a molecular weight of 397.99 g/mol. Its IUPAC name is (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264391
Molecular FormulaC19H24ClNO2S2
Molecular Weight397.99 g/mol
Exact Mass397.09
IUPAC Name(3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1cccs1.Cl
InChIInChI=1S/C19H23NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4,6-8,11-12,15H,2-3,5,9-10,13H2,1H3,(H,21,22);1H/b16-6-;/t15-;/m1./s1
InChIKeyXROYBEWJMMPOJM-FDSSRHITSA-N
XLogP5.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264391) is (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccsc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1cccs1.Cl.
What is the InChIKey of (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is XROYBEWJMMPOJM-FDSSRHITSA-N. The full InChI is InChI=1S/C19H23NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4,6-8,11-12,15H,2-3,5,9-10,13H2,1H3,(H,21,22);1H/b16-6-;/t15-;/m1./s1.
What are the key properties of (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 397.99 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).