(2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid

C24H26FN3O3S2 — CID 145147656

IUPAC(2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(/C=C\CN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C24H26FN3O3S2/c1-31-17-6-7-21-19(14-17)18(20(25)15-26-21)4-2-8-28-10-9-27(16-22(28)24(29)30)11-13-33-23-5-3-12-32-23/h2-7,12,14-15,22H,8-11,13,16H2,1H3,(H,29,30)/b4-2-/t22-/m1/s1
InChIKeyYOYJNWLSAZAWII-YYMZATOTSA-N
MW487.62 g/mol
LogP4.32
Rot. Bonds9

About (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid

(2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid (PubChem CID 145147656) has the molecular formula C24H26FN3O3S2 and a molecular weight of 487.62 g/mol. Its IUPAC name is (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
PubChem CID145147656
Molecular FormulaC24H26FN3O3S2
Molecular Weight487.62 g/mol
Exact Mass487.14
IUPAC Name(2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(/C=C\CN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C24H26FN3O3S2/c1-31-17-6-7-21-19(14-17)18(20(25)15-26-21)4-2-8-28-10-9-27(16-22(28)24(29)30)11-13-33-23-5-3-12-32-23/h2-7,12,14-15,22H,8-11,13,16H2,1H3,(H,29,30)/b4-2-/t22-/m1/s1
InChIKeyYOYJNWLSAZAWII-YYMZATOTSA-N
XLogP4.32
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Nxl 101
CID 11591505
6-Methoxy-3-thiophen-3-yl-quinoline
CID 10083051
(2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid
CID 145147651
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147712
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid
CID 145147772
(2R)-1-[(E)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147778
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147783
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide
CID 44535649
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-selenophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 53239080
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-selenophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 53239521
(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylcyclobutyl)piperidine-3-carboxylic acid
CID 137639463
(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(5-fluorothiophen-2-yl)cyclobutyl]piperidine-3-carboxylic acid
CID 137662231

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid (CID 145147656) is (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid is COc1ccc2ncc(F)c(/C=C\CN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
The InChIKey is YOYJNWLSAZAWII-YYMZATOTSA-N. The full InChI is InChI=1S/C24H26FN3O3S2/c1-31-17-6-7-21-19(14-17)18(20(25)15-26-21)4-2-8-28-10-9-27(16-22(28)24(29)30)11-13-33-23-5-3-12-32-23/h2-7,12,14-15,22H,8-11,13,16H2,1H3,(H,29,30)/b4-2-/t22-/m1/s1.
What are the key properties of (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
(2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid has a molecular weight of 487.62 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 145147656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).