1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione

C18H19NO3S — CID 71993259

IUPAC1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCOCC1c1ccccc1)c1cccs1
InChIInChI=1S/C18H19NO3S/c20-16(17-7-4-12-23-17)8-9-18(21)19-10-11-22-13-15(19)14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2
InChIKeyMXEDJODBCMRMNH-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.31
Rot. Bonds5

About 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 71993259) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID71993259
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCOCC1c1ccccc1)c1cccs1
InChIInChI=1S/C18H19NO3S/c20-16(17-7-4-12-23-17)8-9-18(21)19-10-11-22-13-15(19)14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2
InChIKeyMXEDJODBCMRMNH-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-1-(3-phenylmorpholin-4-yl)propan-1-one
CID 110728347
1-[3-(4-fluorophenyl)morpholin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 110663863
2-amino-1-(3-phenylmorpholin-4-yl)ethanone;hydrochloride
CID 119337230
2-phenoxy-1-(3-phenylmorpholin-4-yl)ethanone
CID 110728348
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
2-(2-fluorophenyl)-1-(3-phenylmorpholin-4-yl)ethanone
CID 110728374
N-(2,2-dimethylpropyl)-3-phenylmorpholine-4-carboxamide
CID 110748599
2-(3-methylmorpholin-4-yl)-1-thiophen-2-ylethanone
CID 43796416
3-morpholin-4-yl-1-thiophen-2-ylpropan-1-one;hydrochloride
CID 3022656
1-[(3R)-3-(2-oxo-2-thiophen-2-ylethyl)morpholin-4-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 96535302
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 125137413
4-[[[(3R)-3-phenylmorpholine-4-carbonyl]amino]methyl]benzoic acid
CID 129468648

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 71993259) is 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCOCC1c1ccccc1)c1cccs1.
What is the InChIKey of 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is MXEDJODBCMRMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-16(17-7-4-12-23-17)8-9-18(21)19-10-11-22-13-15(19)14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2.
What are the key properties of 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione?
1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 329.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 71993259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).