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

C20H17Cl2NO3S — CID 10598302

IUPAC4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde
SMILESO=Cc1ccc(Sc2ccc(Cl)cc2Cl)c(/C=C/C(=O)N2CCOCC2)c1
InChIInChI=1S/C20H17Cl2NO3S/c21-16-3-5-19(17(22)12-16)27-18-4-1-14(13-24)11-15(18)2-6-20(25)23-7-9-26-10-8-23/h1-6,11-13H,7-10H2/b6-2+
InChIKeyWLYQTIIBBGGLQW-QHHAFSJGSA-N
MW422.33 g/mol
LogP4.83
Rot. Bonds5

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

4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde (PubChem CID 10598302) has the molecular formula C20H17Cl2NO3S and a molecular weight of 422.33 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde
PubChem CID10598302
Molecular FormulaC20H17Cl2NO3S
Molecular Weight422.33 g/mol
Exact Mass421.03
IUPAC Name4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde
SMILESO=Cc1ccc(Sc2ccc(Cl)cc2Cl)c(/C=C/C(=O)N2CCOCC2)c1
InChIInChI=1S/C20H17Cl2NO3S/c21-16-3-5-19(17(22)12-16)27-18-4-1-14(13-24)11-15(18)2-6-20(25)23-7-9-26-10-8-23/h1-6,11-13H,7-10H2/b6-2+
InChIKeyWLYQTIIBBGGLQW-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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Related Compounds

2-(2,4-Dichloro-phenylsulfanyl)-5-(3-morpholin-4-yl-3-oxo-propenyl)-benzaldehyde
CID 10477315
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 9910479
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-1-morpholin-4-yl-propenone
CID 10739377
2-(2,4-Dichloro-phenylsulfanyl)-5-(3-morpholin-4-yl-3-oxo-propenyl)-benzamide
CID 10526944
2-(2,4-Dichloro-phenylsulfanyl)-5-(3-morpholin-4-yl-3-oxo-propenyl)-benzoic acid
CID 10574998
3-[3-(2,4-Dichloro-phenylsulfanyl)-phenyl]-1-morpholin-4-yl-propenone
CID 10739378
3-[4-(2,4-Dichloro-phenylsulfanyl)-3-(3-morpholin-4-yl-3-oxo-propenyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 10769686
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 10816124
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10816955
(2-Chloro-6-formylphenyl)[2-chloro-4-(E-((4-acetylpiperazin-1-yl)carbonyl)ethenyl)phenyl]sulfide
CID 10434523
2-[4-[3-(4-Acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chlorophenyl]sulfanyl-3-chlorobenzaldehyde
CID 53860126
2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde
CID 10091643

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde?
The IUPAC name of 4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde (CID 10598302) is 4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde.
What is the SMILES notation for 4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde?
The canonical SMILES for 4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde is O=Cc1ccc(Sc2ccc(Cl)cc2Cl)c(/C=C/C(=O)N2CCOCC2)c1.
What is the InChIKey of 4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde?
The InChIKey is WLYQTIIBBGGLQW-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S/c21-16-3-5-19(17(22)12-16)27-18-4-1-14(13-24)11-15(18)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 4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde?
4-(2,4-dichlorophenyl)sulfanyl-3-[(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 4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]benzaldehyde is sourced from PubChem (CID 10598302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).