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

C19H21NO4S — CID 44578673

IUPAC(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2cccs2)cc1CN1CCOCC1
InChIInChI=1S/C19H21NO4S/c1-23-19-12-18(22)16(17(21)5-4-15-3-2-10-25-15)11-14(19)13-20-6-8-24-9-7-20/h2-5,10-12,22H,6-9,13H2,1H3/b5-4+
InChIKeyNTZUBBVFKFIIDQ-SNAWJCMRSA-N
MW359.45 g/mol
LogP3.19
Rot. Bonds6

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

(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 44578673) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID44578673
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2cccs2)cc1CN1CCOCC1
InChIInChI=1S/C19H21NO4S/c1-23-19-12-18(22)16(17(21)5-4-15-3-2-10-25-15)11-14(19)13-20-6-8-24-9-7-20/h2-5,10-12,22H,6-9,13H2,1H3/b5-4+
InChIKeyNTZUBBVFKFIIDQ-SNAWJCMRSA-N
XLogP3.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.19
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-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 44578673) is (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one is COc1cc(O)c(C(=O)/C=C/c2cccs2)cc1CN1CCOCC1.
What is the InChIKey of (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is NTZUBBVFKFIIDQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-23-19-12-18(22)16(17(21)5-4-15-3-2-10-25-15)11-14(19)13-20-6-8-24-9-7-20/h2-5,10-12,22H,6-9,13H2,1H3/b5-4+.
What are the key properties of (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 359.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 44578673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).