2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine

C30H33N3O4S2 — CID 161093424

IUPAC2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine
SMILESNCCOc1ccc(SCCc2ccncc2)cc1.O=C(O)COc1ccc(SCCc2ccncc2)cc1
InChIInChI=1S/C15H18N2OS.C15H15NO3S/c16-8-11-18-14-1-3-15(4-2-14)19-12-7-13-5-9-17-10-6-13;17-15(18)11-19-13-1-3-14(4-2-13)20-10-7-12-5-8-16-9-6-12/h1-6,9-10H,7-8,11-12,16H2;1-6,8-9H,7,10-11H2,(H,17,18)
InChIKeyUHLZWYDFEZJWLC-UHFFFAOYSA-N
MW563.75 g/mol
LogP5.63
Rot. Bonds14

About 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine

2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine (PubChem CID 161093424) has the molecular formula C30H33N3O4S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine
PubChem CID161093424
Molecular FormulaC30H33N3O4S2
Molecular Weight563.75 g/mol
Exact Mass563.19
IUPAC Name2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine
SMILESNCCOc1ccc(SCCc2ccncc2)cc1.O=C(O)COc1ccc(SCCc2ccncc2)cc1
InChIInChI=1S/C15H18N2OS.C15H15NO3S/c16-8-11-18-14-1-3-15(4-2-14)19-12-7-13-5-9-17-10-6-13;17-15(18)11-19-13-1-3-14(4-2-13)20-10-7-12-5-8-16-9-6-12/h1-6,9-10H,7-8,11-12,16H2;1-6,8-9H,7,10-11H2,(H,17,18)
InChIKeyUHLZWYDFEZJWLC-UHFFFAOYSA-N
XLogP5.63
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine with MolForge

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Related Compounds

[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate
CID 68980283
4-(2-naphthalen-2-ylsulfanylethyl)pyridine
CID 3627632
2-[4-[2-[3-(4-fluorophenyl)sulfanylpropanoylamino]ethyl]phenoxy]acetic acid
CID 119255389
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid
CID 13273373
2-[4-(3-amino-3-oxopropyl)phenoxy]acetic acid
CID 170185856
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
N-[4-(2-aminoethoxy)phenyl]pyridine-4-carboxamide
CID 43175490
bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
CID 139087732
2-[4-(2-butanoyloxyethyl)phenoxy]acetic acid
CID 153492689
2-phenoxyethanamine;3-phenylpropanoyl chloride
CID 158990804

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine?
The IUPAC name of 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine (CID 161093424) is 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine.
What is the SMILES notation for 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine?
The canonical SMILES for 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine is NCCOc1ccc(SCCc2ccncc2)cc1.O=C(O)COc1ccc(SCCc2ccncc2)cc1.
What is the InChIKey of 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine?
The InChIKey is UHLZWYDFEZJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS.C15H15NO3S/c16-8-11-18-14-1-3-15(4-2-14)19-12-7-13-5-9-17-10-6-13;17-15(18)11-19-13-1-3-14(4-2-13)20-10-7-12-5-8-16-9-6-12/h1-6,9-10H,7-8,11-12,16H2;1-6,8-9H,7,10-11H2,(H,17,18).
What are the key properties of 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine?
2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine has a molecular weight of 563.75 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine is sourced from PubChem (CID 161093424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).