2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone

C18H21NO3S — CID 99578863

IUPAC2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[C@H]1COCCN1Cc1ccc(CO)cc1)c1cccs1
InChIInChI=1S/C18H21NO3S/c20-12-15-5-3-14(4-6-15)11-19-7-8-22-13-16(19)10-17(21)18-2-1-9-23-18/h1-6,9,16,20H,7-8,10-13H2/t16-/m0/s1
InChIKeyPEFXAKLEBSIEHN-INIZCTEOSA-N
MW331.44 g/mol
LogP2.71
Rot. Bonds6

About 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone

2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone (PubChem CID 99578863) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
PubChem CID99578863
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[C@H]1COCCN1Cc1ccc(CO)cc1)c1cccs1
InChIInChI=1S/C18H21NO3S/c20-12-15-5-3-14(4-6-15)11-19-7-8-22-13-16(19)10-17(21)18-2-1-9-23-18/h1-6,9,16,20H,7-8,10-13H2/t16-/m0/s1
InChIKeyPEFXAKLEBSIEHN-INIZCTEOSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(2-oxo-2-thiophen-2-ylethyl)morpholin-4-yl]methyl]phenyl]acetonitrile
CID 119034501
2-[(3R)-4-(3-hydroxypropyl)morpholin-3-yl]-1-thiophen-2-ylethanone
CID 99579369
1-thiophen-2-yl-2-[4-(trimethylsilylmethyl)morpholin-3-yl]ethanone
CID 75478811
2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
CID 86817699
2-[(3R)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
CID 99699245
2-[4-[(2,6-dimethyl-3-pyridinyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
CID 119034502
2-[(3S)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
CID 99699244
2-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
CID 86803507
2-[(3R)-3-(2-oxo-2-thiophen-2-ylethyl)morpholin-4-yl]-N-phenylacetamide
CID 99699219
2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone
CID 86796926
2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone
CID 99978766
2-(3-methylmorpholin-4-yl)-1-thiophen-2-ylethanone
CID 43796416

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone (CID 99578863) is 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone is O=C(C[C@H]1COCCN1Cc1ccc(CO)cc1)c1cccs1.
What is the InChIKey of 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone?
The InChIKey is PEFXAKLEBSIEHN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-12-15-5-3-14(4-6-15)11-19-7-8-22-13-16(19)10-17(21)18-2-1-9-23-18/h1-6,9,16,20H,7-8,10-13H2/t16-/m0/s1.
What are the key properties of 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone?
2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone has a molecular weight of 331.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[[4-(hydroxymethyl)phenyl]methyl]morpholin-3-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 99578863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).