2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde

C19H25NO3S — CID 88707223

IUPAC2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde
SMILESC[C@@H](CCc1ccc(CC=O)s1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C19H25NO3S/c1-15(7-8-18-9-10-19(24-18)11-12-21)20-13-16(22)14-23-17-5-3-2-4-6-17/h2-6,9-10,12,15-16,20,22H,7-8,11,13-14H2,1H3/t15-,16-/m0/s1
InChIKeyLZWZFXPMJPAACP-HOTGVXAUSA-N
MW347.48 g/mol
LogP2.84
Rot. Bonds11

About 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde

2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde (PubChem CID 88707223) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde
PubChem CID88707223
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde
SMILESC[C@@H](CCc1ccc(CC=O)s1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C19H25NO3S/c1-15(7-8-18-9-10-19(24-18)11-12-21)20-13-16(22)14-23-17-5-3-2-4-6-17/h2-6,9-10,12,15-16,20,22H,7-8,11,13-14H2,1H3/t15-,16-/m0/s1
InChIKeyLZWZFXPMJPAACP-HOTGVXAUSA-N
XLogP2.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol
CID 67905879
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(1-methylsulfonylpropan-2-ylamino)-3-phenoxypropan-2-ol
CID 64642817
1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 158624002
2-[(2-hydroxy-3-phenoxypropyl)amino]-N-methylpropanamide
CID 54950769
(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
CID 51412077
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-(2-aminopropylamino)-3-phenoxypropan-2-ol
CID 54410968
(2R)-1-(2-ethylphenoxy)-3-[[(2S)-1-phenoxypropan-2-yl]amino]propan-2-ol
CID 125487724
N-butyl-4-[(3R)-3-[(2-hydroxy-3-phenoxypropyl)amino]butyl]benzamide
CID 67905497

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde?
The IUPAC name of 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde (CID 88707223) is 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde?
The canonical SMILES for 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde is C[C@@H](CCc1ccc(CC=O)s1)NC[C@H](O)COc1ccccc1.
What is the InChIKey of 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde?
The InChIKey is LZWZFXPMJPAACP-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-15(7-8-18-9-10-19(24-18)11-12-21)20-13-16(22)14-23-17-5-3-2-4-6-17/h2-6,9-10,12,15-16,20,22H,7-8,11,13-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde?
2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde has a molecular weight of 347.48 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde is sourced from PubChem (CID 88707223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).