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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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).