(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

C19H17Cl2NO2S — CID 10739378

IUPAC(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)N1CCOCC1
InChIInChI=1S/C19H17Cl2NO2S/c20-15-5-6-18(17(21)13-15)25-16-3-1-2-14(12-16)4-7-19(23)22-8-10-24-11-9-22/h1-7,12-13H,8-11H2/b7-4+
InChIKeyNDMTWUNHUWVMAY-QPJJXVBHSA-N
MW394.32 g/mol
LogP5.02
Rot. Bonds4

About (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 10739378) has the molecular formula C19H17Cl2NO2S and a molecular weight of 394.32 g/mol. Its IUPAC name is (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID10739378
Molecular FormulaC19H17Cl2NO2S
Molecular Weight394.32 g/mol
Exact Mass393.04
IUPAC Name(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)N1CCOCC1
InChIInChI=1S/C19H17Cl2NO2S/c20-15-5-6-18(17(21)13-15)25-16-3-1-2-14(12-16)4-7-19(23)22-8-10-24-11-9-22/h1-7,12-13H,8-11H2/b7-4+
InChIKeyNDMTWUNHUWVMAY-QPJJXVBHSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-Chloro-4-(2,4-dichloro-phenylsulfanyl)-phenyl]-N,N-bis-(2-hydroxy-ethyl)-acrylamide
CID 9911451
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one
CID 9934394
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
(E)-3-[3-chloro-4-[2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 10097459
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 9867958
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-N,N-bis-(2-hydroxy-ethyl)-acrylamide
CID 10669348
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-1-morpholin-4-yl-propenone
CID 10739377
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one
CID 11144584
3-[4-(2,3-Dichloro-phenylsulfanyl)-phenyl]-1-morpholin-4-yl-propenone
CID 11784188
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 10739378) is (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)N1CCOCC1.
What is the InChIKey of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is NDMTWUNHUWVMAY-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17Cl2NO2S/c20-15-5-6-18(17(21)13-15)25-16-3-1-2-14(12-16)4-7-19(23)22-8-10-24-11-9-22/h1-7,12-13H,8-11H2/b7-4+.
What are the key properties of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 394.32 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 10739378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).