1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone

C18H23NO2S — CID 56607591

IUPAC1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(CC[C@@H](C)NC[C@H](O)c2ccccc2)s1
InChIInChI=1S/C18H23NO2S/c1-13(8-9-16-10-11-18(22-16)14(2)20)19-12-17(21)15-6-4-3-5-7-15/h3-7,10-11,13,17,19,21H,8-9,12H2,1-2H3/t13-,17+/m1/s1
InChIKeyLZEHXRLFLCGYFH-DYVFJYSZSA-N
MW317.45 g/mol
LogP3.60
Rot. Bonds8

About 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone

1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone (PubChem CID 56607591) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone
PubChem CID56607591
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(CC[C@@H](C)NC[C@H](O)c2ccccc2)s1
InChIInChI=1S/C18H23NO2S/c1-13(8-9-16-10-11-18(22-16)14(2)20)19-12-17(21)15-6-4-3-5-7-15/h3-7,10-11,13,17,19,21H,8-9,12H2,1-2H3/t13-,17+/m1/s1
InChIKeyLZEHXRLFLCGYFH-DYVFJYSZSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

(E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid
CID 70430309
[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride
CID 70590910
(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
CID 70469832
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
CID 70429456
2-[(2-hydroxy-2-phenylethyl)amino]propan-1-ol
CID 60886442
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
2-(nonan-2-ylamino)-1-phenylethanol
CID 43499169
2-[(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60885846
2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde
CID 88707223
5-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-3-methylthiophene-2-carboxylic acid
CID 18607075
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
N-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-2-phenylacetamide;oxalic acid
CID 70628020

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone (CID 56607591) is 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(CC[C@@H](C)NC[C@H](O)c2ccccc2)s1.
What is the InChIKey of 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone?
The InChIKey is LZEHXRLFLCGYFH-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-13(8-9-16-10-11-18(22-16)14(2)20)19-12-17(21)15-6-4-3-5-7-15/h3-7,10-11,13,17,19,21H,8-9,12H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone?
1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone has a molecular weight of 317.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 56607591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).