1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone

C19H19NO3S — CID 3800706

IUPAC1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone
SMILESC#Cc1cccc(OCC2CN(C(=O)Cc3ccsc3)CCO2)c1
InChIInChI=1S/C19H19NO3S/c1-2-15-4-3-5-17(10-15)23-13-18-12-20(7-8-22-18)19(21)11-16-6-9-24-14-16/h1,3-6,9-10,14,18H,7-8,11-13H2
InChIKeyAKEWMQFCQUESFJ-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.58
Rot. Bonds5

About 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone

1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone (PubChem CID 3800706) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone
PubChem CID3800706
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone
SMILESC#Cc1cccc(OCC2CN(C(=O)Cc3ccsc3)CCO2)c1
InChIInChI=1S/C19H19NO3S/c1-2-15-4-3-5-17(10-15)23-13-18-12-20(7-8-22-18)19(21)11-16-6-9-24-14-16/h1,3-6,9-10,14,18H,7-8,11-13H2
InChIKeyAKEWMQFCQUESFJ-UHFFFAOYSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone
CID 3847500
1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 3795731
2-[(3-ethynylphenoxy)methyl]-N-(2-phenylethyl)morpholine-4-carboxamide
CID 3667814
[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 74227620
1-[2-(2-aminoethyl)morpholin-4-yl]-2-thiophen-3-ylethanone;hydrochloride
CID 154908174
[2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone
CID 4679304
1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-2-phenylethanone
CID 46041088
2-(3,5-dimethoxyphenyl)-1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]ethanone
CID 46100167
1-[2-[(3-methoxyphenoxy)methyl]morpholin-4-yl]propan-1-one
CID 46059317
2-(2,6-difluorophenyl)-1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46100170
2-(2,6-difluorophenyl)-1-[(2S)-2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 92757982
1-[(2R)-2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]-2-thiophen-3-ylethanone
CID 125003001

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone (CID 3800706) is 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone is C#Cc1cccc(OCC2CN(C(=O)Cc3ccsc3)CCO2)c1.
What is the InChIKey of 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone?
The InChIKey is AKEWMQFCQUESFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-2-15-4-3-5-17(10-15)23-13-18-12-20(7-8-22-18)19(21)11-16-6-9-24-14-16/h1,3-6,9-10,14,18H,7-8,11-13H2.
What are the key properties of 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone?
1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone has a molecular weight of 341.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 3800706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).