5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde

C23H21NO4S — CID 143234066

IUPAC5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde
SMILESCCc1c(OCc2cccc(Sc3ccc(C=O)nc3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H21NO4S/c1-3-20-22(10-9-21(15(2)26)23(20)27)28-14-16-5-4-6-18(11-16)29-19-8-7-17(13-25)24-12-19/h4-13,27H,3,14H2,1-2H3
InChIKeyYLAJDVODKHRHFS-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.09
Rot. Bonds8

About 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde

5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde (PubChem CID 143234066) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde
PubChem CID143234066
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde
SMILESCCc1c(OCc2cccc(Sc3ccc(C=O)nc3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H21NO4S/c1-3-20-22(10-9-21(15(2)26)23(20)27)28-14-16-5-4-6-18(11-16)29-19-8-7-17(13-25)24-12-19/h4-13,27H,3,14H2,1-2H3
InChIKeyYLAJDVODKHRHFS-UHFFFAOYSA-N
XLogP5.09
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde?
The IUPAC name of 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde (CID 143234066) is 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde?
The canonical SMILES for 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde is CCc1c(OCc2cccc(Sc3ccc(C=O)nc3)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde?
The InChIKey is YLAJDVODKHRHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-3-20-22(10-9-21(15(2)26)23(20)27)28-14-16-5-4-6-18(11-16)29-19-8-7-17(13-25)24-12-19/h4-13,27H,3,14H2,1-2H3.
What are the key properties of 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde?
5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde has a molecular weight of 407.49 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde is sourced from PubChem (CID 143234066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).