1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

C22H30N2O2S — CID 54043289

IUPAC1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCCc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1cccn1CC
InChIInChI=1S/C22H30N2O2S/c1-3-17-11-15-27-21(17)19(20-10-7-14-24(20)4-2)9-6-13-23-12-5-8-18(16-23)22(25)26/h7,9-11,14-15,18H,3-6,8,12-13,16H2,1-2H3,(H,25,26)
InChIKeyLNVKAXLLUYUWDH-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.75
Rot. Bonds8

About 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 54043289) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID54043289
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCCc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1cccn1CC
InChIInChI=1S/C22H30N2O2S/c1-3-17-11-15-27-21(17)19(20-10-7-14-24(20)4-2)9-6-13-23-12-5-8-18(16-23)22(25)26/h7,9-11,14-15,18H,3-6,8,12-13,16H2,1-2H3,(H,25,26)
InChIKeyLNVKAXLLUYUWDH-UHFFFAOYSA-N
XLogP4.75
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 54441255
(3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265773
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
CID 71664141
(3R)-1-[4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid
CID 54419442
(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10671519
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048932
1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54405184
1-(1-ethylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 43638872
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (CID 54043289) is 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is CCc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1cccn1CC.
What is the InChIKey of 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is LNVKAXLLUYUWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-3-17-11-15-27-21(17)19(20-10-7-14-24(20)4-2)9-6-13-23-12-5-8-18(16-23)22(25)26/h7,9-11,14-15,18H,3-6,8,12-13,16H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 386.56 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54043289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).