2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid

C27H33FN2O4S2 — CID 22643874

IUPAC2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2ncc(F)c(C(O)CCC3CCN(CCSc4cccs4)C(C)C3CC(=O)O)c2c1
InChIInChI=1S/C27H33FN2O4S2/c1-17-20(15-25(32)33)18(9-10-30(17)11-13-36-26-4-3-12-35-26)5-8-24(31)27-21-14-19(34-2)6-7-23(21)29-16-22(27)28/h3-4,6-7,12,14,16-18,20,24,31H,5,8-11,13,15H2,1-2H3,(H,32,33)
InChIKeyDOAVEXHOQUWINW-UHFFFAOYSA-N
MW532.70 g/mol
LogP5.85
Rot. Bonds11

About 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (PubChem CID 22643874) has the molecular formula C27H33FN2O4S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
PubChem CID22643874
Molecular FormulaC27H33FN2O4S2
Molecular Weight532.70 g/mol
Exact Mass532.19
IUPAC Name2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2ncc(F)c(C(O)CCC3CCN(CCSc4cccs4)C(C)C3CC(=O)O)c2c1
InChIInChI=1S/C27H33FN2O4S2/c1-17-20(15-25(32)33)18(9-10-30(17)11-13-36-26-4-3-12-35-26)5-8-24(31)27-21-14-19(34-2)6-7-23(21)29-16-22(27)28/h3-4,6-7,12,14,16-18,20,24,31H,5,8-11,13,15H2,1-2H3,(H,32,33)
InChIKeyDOAVEXHOQUWINW-UHFFFAOYSA-N
XLogP5.85
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (CID 22643874) is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is COc1ccc2ncc(F)c(C(O)CCC3CCN(CCSc4cccs4)C(C)C3CC(=O)O)c2c1.
What is the InChIKey of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The InChIKey is DOAVEXHOQUWINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4S2/c1-17-20(15-25(32)33)18(9-10-30(17)11-13-36-26-4-3-12-35-26)5-8-24(31)27-21-14-19(34-2)6-7-23(21)29-16-22(27)28/h3-4,6-7,12,14,16-18,20,24,31H,5,8-11,13,15H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid has a molecular weight of 532.70 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-2-methyl-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 22643874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).