2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid

C26H30ClFN2O3S2 — CID 20796394

IUPAC2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C26H30ClFN2O3S2/c1-33-18-4-5-22-19(15-18)25(20(27)17-29-22)21(28)6-7-26(16-23(31)32)8-10-30(11-9-26)12-14-35-24-3-2-13-34-24/h2-5,13,15,17,21H,6-12,14,16H2,1H3,(H,31,32)/t21-/m1/s1
InChIKeyAFDZIALRKUIPGD-OAQYLSRUSA-N
MW537.12 g/mol
LogP7.10
Rot. Bonds11

About 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid (PubChem CID 20796394) has the molecular formula C26H30ClFN2O3S2 and a molecular weight of 537.12 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
PubChem CID20796394
Molecular FormulaC26H30ClFN2O3S2
Molecular Weight537.12 g/mol
Exact Mass536.14
IUPAC Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C26H30ClFN2O3S2/c1-33-18-4-5-22-19(15-18)25(20(27)17-29-22)21(28)6-7-26(16-23(31)32)8-10-30(11-9-26)12-14-35-24-3-2-13-34-24/h2-5,13,15,17,21H,6-12,14,16H2,1H3,(H,31,32)/t21-/m1/s1
InChIKeyAFDZIALRKUIPGD-OAQYLSRUSA-N
XLogP7.10
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.12
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22469992
2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 22468625
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20796303
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 20796743
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22469676
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 20796323
4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 22470583
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22469534
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 20796326
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
CID 22470904
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 20796439

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid (CID 20796394) is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCSc4cccs4)CC3)c2c1.
What is the InChIKey of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?
The InChIKey is AFDZIALRKUIPGD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30ClFN2O3S2/c1-33-18-4-5-22-19(15-18)25(20(27)17-29-22)21(28)6-7-26(16-23(31)32)8-10-30(11-9-26)12-14-35-24-3-2-13-34-24/h2-5,13,15,17,21H,6-12,14,16H2,1H3,(H,31,32)/t21-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid has a molecular weight of 537.12 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 20796394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).