N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide

C17H17NO2S — CID 71492476

IUPACN-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide
SMILESCC(=O)N(O)[C@@H](C)C#Cc1ccc(Cc2ccccc2)s1
InChIInChI=1S/C17H17NO2S/c1-13(18(20)14(2)19)8-9-16-10-11-17(21-16)12-15-6-4-3-5-7-15/h3-7,10-11,13,20H,12H2,1-2H3/t13-/m0/s1
InChIKeyRVFCRQKSIVGRFF-ZDUSSCGKSA-N
MW299.40 g/mol
LogP3.32
Rot. Bonds3

About N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide

N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide (PubChem CID 71492476) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide.

Molecular Properties

Compound NameN-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide
PubChem CID71492476
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameN-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide
SMILESCC(=O)N(O)[C@@H](C)C#Cc1ccc(Cc2ccccc2)s1
InChIInChI=1S/C17H17NO2S/c1-13(18(20)14(2)19)8-9-16-10-11-17(21-16)12-15-6-4-3-5-7-15/h3-7,10-11,13,20H,12H2,1-2H3/t13-/m0/s1
InChIKeyRVFCRQKSIVGRFF-ZDUSSCGKSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-benzylthiophene-2-carbonyl chloride
CID 175504099
1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione
CID 59961636
2-benzyl-5-(2-methylbutyl)thiophene
CID 57041002
4-[(5-cyanothiophen-2-yl)methyl]benzoic acid
CID 167136872
(2R)-1-amino-2-methyl-4-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]butan-1-ol;oxalic acid
CID 20721223
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
3-amino-3-(5-benzylthiophen-2-yl)propanoic acid
CID 135367524
N-benzyl-N-propan-2-ylacetamide
CID 23534449
2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid
CID 63703801
2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169094948
2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid
CID 84606441
N-benzyl-N-prop-1-ynylacetamide
CID 102210040

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide?
The IUPAC name of N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide (CID 71492476) is N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide.
What is the SMILES notation for N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide?
The canonical SMILES for N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide is CC(=O)N(O)[C@@H](C)C#Cc1ccc(Cc2ccccc2)s1.
What is the InChIKey of N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide?
The InChIKey is RVFCRQKSIVGRFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13(18(20)14(2)19)8-9-16-10-11-17(21-16)12-15-6-4-3-5-7-15/h3-7,10-11,13,20H,12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide?
N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide has a molecular weight of 299.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-N-hydroxyacetamide is sourced from PubChem (CID 71492476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).