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

C19H21NO3S — CID 44578715

IUPAC(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccc(O)c(CN2CCOCC2)c1
InChIInChI=1S/C19H21NO3S/c1-14-6-11-24-19(14)5-4-17(21)15-2-3-18(22)16(12-15)13-20-7-9-23-10-8-20/h2-6,11-12,22H,7-10,13H2,1H3/b5-4+
InChIKeyGZWKMYDXZLNUES-SNAWJCMRSA-N
MW343.45 g/mol
LogP3.49
Rot. Bonds5

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

(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 44578715) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID44578715
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1ccc(O)c(CN2CCOCC2)c1
InChIInChI=1S/C19H21NO3S/c1-14-6-11-24-19(14)5-4-17(21)15-2-3-18(22)16(12-15)13-20-7-9-23-10-8-20/h2-6,11-12,22H,7-10,13H2,1H3/b5-4+
InChIKeyGZWKMYDXZLNUES-SNAWJCMRSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 44578715) is (E)-1-[4-hydroxy-3-(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-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)c1ccc(O)c(CN2CCOCC2)c1.
What is the InChIKey of (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is GZWKMYDXZLNUES-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-6-11-24-19(14)5-4-17(21)15-2-3-18(22)16(12-15)13-20-7-9-23-10-8-20/h2-6,11-12,22H,7-10,13H2,1H3/b5-4+.
What are the key properties of (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 343.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 44578715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).