(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

C26H27ClN2O4S — CID 10097459

IUPAC(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
SMILESO=C(/C=C/c1ccc(Sc2ccccc2/C=C/C(=O)N2CCOCC2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C26H27ClN2O4S/c27-22-19-20(6-9-25(30)28-11-15-32-16-12-28)5-8-24(22)34-23-4-2-1-3-21(23)7-10-26(31)29-13-17-33-18-14-29/h1-10,19H,11-18H2/b9-6+,10-7+
InChIKeyLOKMFEWDWMYUHX-KZZDLZNXSA-N
MW499.03 g/mol
LogP4.24
Rot. Bonds6

About (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

(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 (PubChem CID 10097459) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10097459
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name(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
SMILESO=C(/C=C/c1ccc(Sc2ccccc2/C=C/C(=O)N2CCOCC2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C26H27ClN2O4S/c27-22-19-20(6-9-25(30)28-11-15-32-16-12-28)5-8-24(22)34-23-4-2-1-3-21(23)7-10-26(31)29-13-17-33-18-14-29/h1-10,19H,11-18H2/b9-6+,10-7+
InChIKeyLOKMFEWDWMYUHX-KZZDLZNXSA-N
XLogP4.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccc(Sc2ccccc2/C=C/C(=O)N2CCOCC2)c(Cl)c1)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is LOKMFEWDWMYUHX-KZZDLZNXSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c27-22-19-20(6-9-25(30)28-11-15-32-16-12-28)5-8-24(22)34-23-4-2-1-3-21(23)7-10-26(31)29-13-17-33-18-14-29/h1-10,19H,11-18H2/b9-6+,10-7+.
What are the key properties of (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?
(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 has a molecular weight of 499.03 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10097459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).