3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde

C21H19ClN2O2S — CID 142887545

IUPAC3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde
SMILESCCOc1ccc(C=O)c2c1sc1ccccc12.Cc1cncc(Cl)c1N
InChIInChI=1S/C15H12O2S.C6H7ClN2/c1-2-17-12-8-7-10(9-16)14-11-5-3-4-6-13(11)18-15(12)14;1-4-2-9-3-5(7)6(4)8/h3-9H,2H2,1H3;2-3H,1H3,(H2,8,9)
InChIKeyZGIQSKIAYSNMOU-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.89
Rot. Bonds3

About 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde

3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde (PubChem CID 142887545) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde
PubChem CID142887545
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde
SMILESCCOc1ccc(C=O)c2c1sc1ccccc12.Cc1cncc(Cl)c1N
InChIInChI=1S/C15H12O2S.C6H7ClN2/c1-2-17-12-8-7-10(9-16)14-11-5-3-4-6-13(11)18-15(12)14;1-4-2-9-3-5(7)6(4)8/h3-9H,2H2,1H3;2-3H,1H3,(H2,8,9)
InChIKeyZGIQSKIAYSNMOU-UHFFFAOYSA-N
XLogP5.89
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde?
The IUPAC name of 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde (CID 142887545) is 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde.
What is the SMILES notation for 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde?
The canonical SMILES for 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde is CCOc1ccc(C=O)c2c1sc1ccccc12.Cc1cncc(Cl)c1N.
What is the InChIKey of 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde?
The InChIKey is ZGIQSKIAYSNMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S.C6H7ClN2/c1-2-17-12-8-7-10(9-16)14-11-5-3-4-6-13(11)18-15(12)14;1-4-2-9-3-5(7)6(4)8/h3-9H,2H2,1H3;2-3H,1H3,(H2,8,9).
What are the key properties of 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde?
3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde has a molecular weight of 398.92 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde is sourced from PubChem (CID 142887545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).