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

C24H26FN3O3S2 — CID 145147778

IUPAC(2R)-1-[(E)-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-WYAMSBGYSA-N
MW487.62 g/mol
LogP4.32
Rot. Bonds9

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

(2R)-1-[(E)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid (PubChem CID 145147778) has the molecular formula C24H26FN3O3S2 and a molecular weight of 487.62 g/mol. Its IUPAC name is (2R)-1-[(E)-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-[(E)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
PubChem CID145147778
Molecular FormulaC24H26FN3O3S2
Molecular Weight487.62 g/mol
Exact Mass487.14
IUPAC Name(2R)-1-[(E)-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-WYAMSBGYSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(E)-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-[(E)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid (CID 145147778) is (2R)-1-[(E)-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-[(E)-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-[(E)-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-[(E)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
The InChIKey is YOYJNWLSAZAWII-WYAMSBGYSA-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-[(E)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid?
(2R)-1-[(E)-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-[(E)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 145147778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).