2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid

C20H20ClNO3S — CID 74221761

IUPAC2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1ccc(OCc2cccnc2SC2CCC2)c(Cl)c1
InChIInChI=1S/C20H20ClNO3S/c21-17-9-12(15-10-16(15)20(23)24)6-7-18(17)25-11-13-3-2-8-22-19(13)26-14-4-1-5-14/h2-3,6-9,14-16H,1,4-5,10-11H2,(H,23,24)
InChIKeyOHHLLFLAKWNBMB-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.15
Rot. Bonds7

About 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid

2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 74221761) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID74221761
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1ccc(OCc2cccnc2SC2CCC2)c(Cl)c1
InChIInChI=1S/C20H20ClNO3S/c21-17-9-12(15-10-16(15)20(23)24)6-7-18(17)25-11-13-3-2-8-22-19(13)26-14-4-1-5-14/h2-3,6-9,14-16H,1,4-5,10-11H2,(H,23,24)
InChIKeyOHHLLFLAKWNBMB-UHFFFAOYSA-N
XLogP5.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid (CID 74221761) is 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1ccc(OCc2cccnc2SC2CCC2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OHHLLFLAKWNBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c21-17-9-12(15-10-16(15)20(23)24)6-7-18(17)25-11-13-3-2-8-22-19(13)26-14-4-1-5-14/h2-3,6-9,14-16H,1,4-5,10-11H2,(H,23,24).
What are the key properties of 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 389.90 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 74221761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).