(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C24H30N2O4S — CID 44578751

IUPAC(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1
InChIInChI=1S/C24H30N2O4S/c1-18-4-13-31-23(18)3-2-22(27)19-14-20(16-25-5-9-29-10-6-25)24(28)21(15-19)17-26-7-11-30-12-8-26/h2-4,13-15,28H,5-12,16-17H2,1H3/b3-2+
InChIKeyWWZNZTCKUNSQJL-NSCUHMNNSA-N
MW442.58 g/mol
LogP3.32
Rot. Bonds7

About (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 44578751) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID44578751
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1
InChIInChI=1S/C24H30N2O4S/c1-18-4-13-31-23(18)3-2-22(27)19-14-20(16-25-5-9-29-10-6-25)24(28)21(15-19)17-26-7-11-30-12-8-26/h2-4,13-15,28H,5-12,16-17H2,1H3/b3-2+
InChIKeyWWZNZTCKUNSQJL-NSCUHMNNSA-N
XLogP3.32
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 44578751) is (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1.
What is the InChIKey of (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is WWZNZTCKUNSQJL-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-18-4-13-31-23(18)3-2-22(27)19-14-20(16-25-5-9-29-10-6-25)24(28)21(15-19)17-26-7-11-30-12-8-26/h2-4,13-15,28H,5-12,16-17H2,1H3/b3-2+.
What are the key properties of (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 442.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 44578751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).