(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one

C13H16ClNO3S — CID 102934202

IUPAC(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc(Cl)s2)CC(CO)O1
InChIInChI=1S/C13H16ClNO3S/c1-9-6-15(7-10(8-16)18-9)13(17)5-3-11-2-4-12(14)19-11/h2-5,9-10,16H,6-8H2,1H3/b5-3+
InChIKeyMRHGHAWJJNYFNQ-HWKANZROSA-N
MW301.80 g/mol
LogP2.02
Rot. Bonds3

About (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one

(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one (PubChem CID 102934202) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one
PubChem CID102934202
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc(Cl)s2)CC(CO)O1
InChIInChI=1S/C13H16ClNO3S/c1-9-6-15(7-10(8-16)18-9)13(17)5-3-11-2-4-12(14)19-11/h2-5,9-10,16H,6-8H2,1H3/b5-3+
InChIKeyMRHGHAWJJNYFNQ-HWKANZROSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 102935373
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 102934172
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 102934428
2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid
CID 77048570
1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 4109762
(5-chlorofuran-2-yl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934136
(E)-3-(5-chlorothiophen-2-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80707222
2-(2-chlorophenyl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102934709
1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 126795116
(4-amino-2-chlorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102931481
[4-(chloromethyl)phenyl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102932344
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one (CID 102934202) is (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one is CC1CN(C(=O)/C=C/c2ccc(Cl)s2)CC(CO)O1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one?
The InChIKey is MRHGHAWJJNYFNQ-HWKANZROSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9-6-15(7-10(8-16)18-9)13(17)5-3-11-2-4-12(14)19-11/h2-5,9-10,16H,6-8H2,1H3/b5-3+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one?
(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one has a molecular weight of 301.80 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 102934202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).