2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid

C19H16BrNO3S — CID 143992971

IUPAC2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid
SMILESCCSc1ccc(Oc2cc(CC(=O)O)cc3ccc(Br)cc23)nc1
InChIInChI=1S/C19H16BrNO3S/c1-2-25-15-5-6-18(21-11-15)24-17-8-12(9-19(22)23)7-13-3-4-14(20)10-16(13)17/h3-8,10-11H,2,9H2,1H3,(H,22,23)
InChIKeyORGMHEXNQCOSIO-UHFFFAOYSA-N
MW418.31 g/mol
LogP5.53
Rot. Bonds6

About 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid

2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid (PubChem CID 143992971) has the molecular formula C19H16BrNO3S and a molecular weight of 418.31 g/mol. Its IUPAC name is 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid
PubChem CID143992971
Molecular FormulaC19H16BrNO3S
Molecular Weight418.31 g/mol
Exact Mass417.00
IUPAC Name2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid
SMILESCCSc1ccc(Oc2cc(CC(=O)O)cc3ccc(Br)cc23)nc1
InChIInChI=1S/C19H16BrNO3S/c1-2-25-15-5-6-18(21-11-15)24-17-8-12(9-19(22)23)7-13-3-4-14(20)10-16(13)17/h3-8,10-11H,2,9H2,1H3,(H,22,23)
InChIKeyORGMHEXNQCOSIO-UHFFFAOYSA-N
XLogP5.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-ethylsulfanyl-2-pyridinyl)oxy]-6-methoxynaphthalen-2-yl]acetic acid
CID 143992958
2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
CID 143992994
2-(5-ethylsulfanyl-2-pyridinyl)acetic acid
CID 145231908
2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid
CID 59326524
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352
2-[6-[4-(2-amino-2-oxoethyl)-2-methoxyphenoxy]-3-pyridinyl]acetic acid
CID 139479710
2-(5-bromo-2-pyridinyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106847844
2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 143993020
3-(6-bromo-4-hydroxyisoquinolin-3-yl)propanoic acid
CID 86002380
2-(3-chloro-5-ethylsulfanylphenyl)acetic acid
CID 91875906
2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
CID 113454056
2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 66054735

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid (CID 143992971) is 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid is CCSc1ccc(Oc2cc(CC(=O)O)cc3ccc(Br)cc23)nc1.
What is the InChIKey of 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid?
The InChIKey is ORGMHEXNQCOSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3S/c1-2-25-15-5-6-18(21-11-15)24-17-8-12(9-19(22)23)7-13-3-4-14(20)10-16(13)17/h3-8,10-11H,2,9H2,1H3,(H,22,23).
What are the key properties of 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid?
2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid has a molecular weight of 418.31 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 143992971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).