(E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

C24H27ClN2O3S — CID 10253656

IUPAC(E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2ccccc2CN2CCOCC2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C24H27ClN2O3S/c25-21-17-19(6-8-24(28)27-11-15-30-16-12-27)5-7-23(21)31-22-4-2-1-3-20(22)18-26-9-13-29-14-10-26/h1-8,17H,9-16,18H2/b8-6+
InChIKeyRUJBILLSZGCLSC-SOFGYWHQSA-N
MW459.01 g/mol
LogP4.20
Rot. Bonds6

About (E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 10253656) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID10253656
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC Name(E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2ccccc2CN2CCOCC2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C24H27ClN2O3S/c25-21-17-19(6-8-24(28)27-11-15-30-16-12-27)5-7-23(21)31-22-4-2-1-3-20(22)18-26-9-13-29-14-10-26/h1-8,17H,9-16,18H2/b8-6+
InChIKeyRUJBILLSZGCLSC-SOFGYWHQSA-N
XLogP4.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.20
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-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 10253656) is (E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Sc2ccccc2CN2CCOCC2)c(Cl)c1)N1CCOCC1.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is RUJBILLSZGCLSC-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c25-21-17-19(6-8-24(28)27-11-15-30-16-12-27)5-7-23(21)31-22-4-2-1-3-20(22)18-26-9-13-29-14-10-26/h1-8,17H,9-16,18H2/b8-6+.
What are the key properties of (E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[3-chloro-4-[2-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 459.01 g/mol, XLogP of 4.20, 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-(morpholin-4-ylmethyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 10253656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).