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

C21H25NO4S — CID 44578632

IUPAC(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2sccc2C)cc1CN1CCOCC1
InChIInChI=1S/C21H25NO4S/c1-3-26-20-13-19(24)17(12-16(20)14-22-7-9-25-10-8-22)18(23)4-5-21-15(2)6-11-27-21/h4-6,11-13,24H,3,7-10,14H2,1-2H3/b5-4+
InChIKeyIMKGHECUNMRFGS-SNAWJCMRSA-N
MW387.50 g/mol
LogP3.89
Rot. Bonds7

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

(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 44578632) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID44578632
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2sccc2C)cc1CN1CCOCC1
InChIInChI=1S/C21H25NO4S/c1-3-26-20-13-19(24)17(12-16(20)14-22-7-9-25-10-8-22)18(23)4-5-21-15(2)6-11-27-21/h4-6,11-13,24H,3,7-10,14H2,1-2H3/b5-4+
InChIKeyIMKGHECUNMRFGS-SNAWJCMRSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 44578632) is (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is CCOc1cc(O)c(C(=O)/C=C/c2sccc2C)cc1CN1CCOCC1.
What is the InChIKey of (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is IMKGHECUNMRFGS-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-26-20-13-19(24)17(12-16(20)14-22-7-9-25-10-8-22)18(23)4-5-21-15(2)6-11-27-21/h4-6,11-13,24H,3,7-10,14H2,1-2H3/b5-4+.
What are the key properties of (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 387.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 44578632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).