(E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one

C21H25NO4S — CID 44578675

IUPAC(E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)Oc1cc(O)c(C(=O)/C=C/c2cccs2)cc1CN1CCOCC1
InChIInChI=1S/C21H25NO4S/c1-15(2)26-21-13-20(24)18(19(23)6-5-17-4-3-11-27-17)12-16(21)14-22-7-9-25-10-8-22/h3-6,11-13,15,24H,7-10,14H2,1-2H3/b6-5+
InChIKeyQYSCMOHHHOZMTO-AATRIKPKSA-N
MW387.50 g/mol
LogP3.97
Rot. Bonds7

About (E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 44578675) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID44578675
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)Oc1cc(O)c(C(=O)/C=C/c2cccs2)cc1CN1CCOCC1
InChIInChI=1S/C21H25NO4S/c1-15(2)26-21-13-20(24)18(19(23)6-5-17-4-3-11-27-17)12-16(21)14-22-7-9-25-10-8-22/h3-6,11-13,15,24H,7-10,14H2,1-2H3/b6-5+
InChIKeyQYSCMOHHHOZMTO-AATRIKPKSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 44578675) is (E)-1-[2-hydroxy-5-(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-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one is CC(C)Oc1cc(O)c(C(=O)/C=C/c2cccs2)cc1CN1CCOCC1.
What is the InChIKey of (E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is QYSCMOHHHOZMTO-AATRIKPKSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15(2)26-21-13-20(24)18(19(23)6-5-17-4-3-11-27-17)12-16(21)14-22-7-9-25-10-8-22/h3-6,11-13,15,24H,7-10,14H2,1-2H3/b6-5+.
What are the key properties of (E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[2-hydroxy-5-(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-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 44578675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).