2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide

C17H21NO2S2 — CID 111452281

IUPAC2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
SMILESCC(SCc1ccccc1)C(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C17H21NO2S2/c1-13(22-10-14-6-4-3-5-7-14)16(19)18-12-17(2,20)15-8-9-21-11-15/h3-9,11,13,20H,10,12H2,1-2H3,(H,18,19)
InChIKeySGYWXOVBWJUKQA-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.39
Rot. Bonds7

About 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide

2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide (PubChem CID 111452281) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
PubChem CID111452281
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC Name2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
SMILESCC(SCc1ccccc1)C(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C17H21NO2S2/c1-13(22-10-14-6-4-3-5-7-14)16(19)18-12-17(2,20)15-8-9-21-11-15/h3-9,11,13,20H,10,12H2,1-2H3,(H,18,19)
InChIKeySGYWXOVBWJUKQA-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methyl-3-phenylsulfanylpropanamide
CID 111720061
(2S)-2-(dimethylamino)-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
CID 111840791
N-(2-hydroxy-2-thiophen-3-ylpropyl)benzamide
CID 111451803
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2-thiophen-2-ylpropanamide
CID 111451994
N-[2-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]-2-oxoethyl]-2-phenylacetamide
CID 111452114
N-(2-amino-2-ethylbutyl)-2-benzylsulfanylpropanamide;hydrochloride
CID 119640354
(2R)-2-benzylsulfanyl-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]propanamide
CID 51958555
(2R)-N-[(2R)-2-hydroxy-2-phenylpropyl]-2-methylsulfanylpropanamide
CID 95769505
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-phenylurea
CID 111450187
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(3-methylphenyl)propanamide
CID 111452247
N-(2-hydroxy-2-thiophen-3-ylpropyl)furan-2-carboxamide
CID 111452151

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide?
The IUPAC name of 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide (CID 111452281) is 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide is CC(SCc1ccccc1)C(=O)NCC(C)(O)c1ccsc1.
What is the InChIKey of 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide?
The InChIKey is SGYWXOVBWJUKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S2/c1-13(22-10-14-6-4-3-5-7-14)16(19)18-12-17(2,20)15-8-9-21-11-15/h3-9,11,13,20H,10,12H2,1-2H3,(H,18,19).
What are the key properties of 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide?
2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide has a molecular weight of 335.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide is sourced from PubChem (CID 111452281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).