3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid

C19H20ClNO3S — CID 90118275

IUPAC3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c20-16-10-13(7-9-19(22)23)6-8-17(16)24-11-15-2-1-3-18(21-15)25-12-14-4-5-14/h1-3,6,8,10,14H,4-5,7,9,11-12H2,(H,22,23)
InChIKeyBXOCWSNPSXZWBU-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.83
Rot. Bonds9

About 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid

3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid (PubChem CID 90118275) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
PubChem CID90118275
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c20-16-10-13(7-9-19(22)23)6-8-17(16)24-11-15-2-1-3-18(21-15)25-12-14-4-5-14/h1-3,6,8,10,14H,4-5,7,9,11-12H2,(H,22,23)
InChIKeyBXOCWSNPSXZWBU-UHFFFAOYSA-N
XLogP4.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-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

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
2-[4-(6-Cyclobutylsulfanyl-pyridin-2-ylmethoxy)-3-fluoro-phenyl]-cyclopropane carboxylic acid
CID 73671780
{2-[4-(6-Cyclopentylsulfanyl-pyridin-2-ylmethoxy)-3-fluoro-phenyl]-cyclopropyl}-acetic acid
CID 74221757
3-[3-Fluoro-4-(6-isopropylsulfanyl-pyridin-2-ylmethoxy)-phenyl]-propionic acid
CID 74221851
3-[4-[(6-Cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
CID 74222445
3-[4-[(6-Cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
CID 74222446
3-[3,5-Difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid
CID 74222527
3-[4-(6-Sec-butylsulfanyl-pyridin-2-ylmethoxy)-3,5-difluoro-phenyl]-propionic acid
CID 74222528
2-[4-(6-Cyclopentylsulfanyl-pyridin-2-ylmethoxy)-3,5-difluoro-phenyl]-cyclopropane carboxylic acid
CID 74222529
2-[3,5-Difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 74222618
2-[4-(6-Cyclobutylsulfanyl-pyridin-2-ylmethoxy)-3,5-difluoro-phenyl]-cyclopropane carboxylic acid
CID 74222789

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid (CID 90118275) is 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
The InChIKey is BXOCWSNPSXZWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c20-16-10-13(7-9-19(22)23)6-8-17(16)24-11-15-2-1-3-18(21-15)25-12-14-4-5-14/h1-3,6,8,10,14H,4-5,7,9,11-12H2,(H,22,23).
What are the key properties of 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid has a molecular weight of 377.89 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90118275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).