2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde

C20H17Cl2NO3S — CID 10477315

IUPAC2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde
SMILESO=Cc1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2NO3S/c21-16-3-5-19(17(22)12-16)27-18-4-1-14(11-15(18)13-24)2-6-20(25)23-7-9-26-10-8-23/h1-6,11-13H,7-10H2/b6-2+
InChIKeyJFWCMDPBPZTELG-QHHAFSJGSA-N
MW422.33 g/mol
LogP4.83
Rot. Bonds5

About 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde

2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde (PubChem CID 10477315) has the molecular formula C20H17Cl2NO3S and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde
PubChem CID10477315
Molecular FormulaC20H17Cl2NO3S
Molecular Weight422.33 g/mol
Exact Mass421.03
IUPAC Name2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde
SMILESO=Cc1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2NO3S/c21-16-3-5-19(17(22)12-16)27-18-4-1-14(11-15(18)13-24)2-6-20(25)23-7-9-26-10-8-23/h1-6,11-13H,7-10H2/b6-2+
InChIKeyJFWCMDPBPZTELG-QHHAFSJGSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde?
The IUPAC name of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde (CID 10477315) is 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde.
What is the SMILES notation for 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde?
The canonical SMILES for 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde is O=Cc1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde?
The InChIKey is JFWCMDPBPZTELG-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S/c21-16-3-5-19(17(22)12-16)27-18-4-1-14(11-15(18)13-24)2-6-20(25)23-7-9-26-10-8-23/h1-6,11-13H,7-10H2/b6-2+.
What are the key properties of 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde?
2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde has a molecular weight of 422.33 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde is sourced from PubChem (CID 10477315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).