(E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one

C21H25NO4S — CID 44578547

IUPAC(E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)Oc1ccc(C(=O)/C=C/c2cccs2)c(O)c1CN1CCOCC1
InChIInChI=1S/C21H25NO4S/c1-15(2)26-20-8-6-17(19(23)7-5-16-4-3-13-27-16)21(24)18(20)14-22-9-11-25-12-10-22/h3-8,13,15,24H,9-12,14H2,1-2H3/b7-5+
InChIKeyAUMVJRDKXYUGHG-FNORWQNLSA-N
MW387.50 g/mol
LogP3.97
Rot. Bonds7

About (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 44578547) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID44578547
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)Oc1ccc(C(=O)/C=C/c2cccs2)c(O)c1CN1CCOCC1
InChIInChI=1S/C21H25NO4S/c1-15(2)26-20-8-6-17(19(23)7-5-16-4-3-13-27-16)21(24)18(20)14-22-9-11-25-12-10-22/h3-8,13,15,24H,9-12,14H2,1-2H3/b7-5+
InChIKeyAUMVJRDKXYUGHG-FNORWQNLSA-N
XLogP3.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-1-[3-hydroxy-2,4-bis(morpholin-4-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 44578811
(E)-1-[4-[4-[[2-hydroxy-3-methoxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 53320004
[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] morpholine-4-carboxylate
CID 6266771
N-morpholin-4-yl-3-thiophen-2-ylprop-2-enamide
CID 903687
1-(2,4-dimethoxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 2778338
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
1-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]-2-(2-methoxyphenyl)ethanone
CID 30858822
(E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 162649977
(E)-1-(4-morpholin-4-ylphenyl)-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 51424205
(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 138507962
(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 26972999
propane;4-(thiophen-2-ylmethyl)morpholine
CID 142296614

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 44578547) is (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one is CC(C)Oc1ccc(C(=O)/C=C/c2cccs2)c(O)c1CN1CCOCC1.
What is the InChIKey of (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is AUMVJRDKXYUGHG-FNORWQNLSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15(2)26-20-8-6-17(19(23)7-5-16-4-3-13-27-16)21(24)18(20)14-22-9-11-25-12-10-22/h3-8,13,15,24H,9-12,14H2,1-2H3/b7-5+.
What are the key properties of (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 387.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 44578547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).