3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid

C20H22ClNO3S — CID 74222790

IUPAC3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccnc2SC2CCCC2)c(Cl)c1
InChIInChI=1S/C20H22ClNO3S/c21-17-12-14(8-10-19(23)24)7-9-18(17)25-13-15-4-3-11-22-20(15)26-16-5-1-2-6-16/h3-4,7,9,11-12,16H,1-2,5-6,8,10,13H2,(H,23,24)
InChIKeyOVUFYVFEVNRULK-UHFFFAOYSA-N
MW391.92 g/mol
LogP5.37
Rot. Bonds8

About 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid

3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid (PubChem CID 74222790) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid
PubChem CID74222790
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccnc2SC2CCCC2)c(Cl)c1
InChIInChI=1S/C20H22ClNO3S/c21-17-12-14(8-10-19(23)24)7-9-18(17)25-13-15-4-3-11-22-20(15)26-16-5-1-2-6-16/h3-4,7,9,11-12,16H,1-2,5-6,8,10,13H2,(H,23,24)
InChIKeyOVUFYVFEVNRULK-UHFFFAOYSA-N
XLogP5.37
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic 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

3-[3-Chloro-4-(6-cyclopropylmethylsulfanyl-pyridin-2-ylmethoxy)-phenyl]-propionic acid
CID 90118275
2-{4-[(6-Chloro-3-pyridinyl)methoxy]phenyl}acetic acid
CID 2768471
4-[4-(2-Cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid
CID 121447075
4-[2-Chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid
CID 121447423
4-[2-Chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid
CID 121447511
3-Chloro-4-[(5-trifluoromethylpyridin-2-yl)oxy]phenylacetic acid
CID 19082074
2-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid
CID 22509445
2-[3-chloro-4-[(Z)-3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid
CID 59082148
2-[3-Chloro-4-[3-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoxy]phenyl]acetic acid
CID 69795461
2-[3,5-Difluoro-4-(2-isopropylsulfanyl-pyridin-3-ylmethoxy)-benzyl]-cyclopropane carboxylic acid
CID 74221669
2-[3,5-Difluoro-4-(2-propylsulfanyl-pyridin-3-ylmethoxy)-benzyl]-cyclopropane carboxylic acid
CID 74221759
3-[4-(2-Cyclobutylsulfanyl-pyridin-3-ylmethoxy)-3-fluoro-phenyl]-propionic acid
CID 74221763

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid (CID 74222790) is 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccnc2SC2CCCC2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid?
The InChIKey is OVUFYVFEVNRULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c21-17-12-14(8-10-19(23)24)7-9-18(17)25-13-15-4-3-11-22-20(15)26-16-5-1-2-6-16/h3-4,7,9,11-12,16H,1-2,5-6,8,10,13H2,(H,23,24).
What are the key properties of 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid?
3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid has a molecular weight of 391.92 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2-cyclopentylsulfanyl-3-pyridinyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 74222790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).