4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline

C22H20Cl2N4O2S — CID 156577897

IUPAC4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline
SMILES[H]/N=C(\C=C\c1ccc(S(C)=O)nc1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C22H20Cl2N4O2S/c1-13(22-17(23)11-27-12-18(22)24)30-15-5-7-20(26)16(9-15)19(25)6-3-14-4-8-21(28-10-14)31(2)29/h3-13,25H,26H2,1-2H3/b6-3+,25-19+
InChIKeyRYBJKJSYKMTVNB-CCRUWBISSA-N
MW475.40 g/mol
LogP5.32
Rot. Bonds7

About 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline

4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline (PubChem CID 156577897) has the molecular formula C22H20Cl2N4O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline.

Molecular Properties

Compound Name4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline
PubChem CID156577897
Molecular FormulaC22H20Cl2N4O2S
Molecular Weight475.40 g/mol
Exact Mass474.07
IUPAC Name4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline
SMILES[H]/N=C(\C=C\c1ccc(S(C)=O)nc1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C22H20Cl2N4O2S/c1-13(22-17(23)11-27-12-18(22)24)30-15-5-7-20(26)16(9-15)19(25)6-3-14-4-8-21(28-10-14)31(2)29/h3-13,25H,26H2,1-2H3/b6-3+,25-19+
InChIKeyRYBJKJSYKMTVNB-CCRUWBISSA-N
XLogP5.32
TPSA101.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline?
The IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline (CID 156577897) is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline.
What is the SMILES notation for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline?
The canonical SMILES for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline is [H]/N=C(\C=C\c1ccc(S(C)=O)nc1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline?
The InChIKey is RYBJKJSYKMTVNB-CCRUWBISSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S/c1-13(22-17(23)11-27-12-18(22)24)30-15-5-7-20(26)16(9-15)19(25)6-3-14-4-8-21(28-10-14)31(2)29/h3-13,25H,26H2,1-2H3/b6-3+,25-19+.
What are the key properties of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline?
4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline has a molecular weight of 475.40 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline is sourced from PubChem (CID 156577897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).