N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide

C13H13NO2S — CID 22858851

IUPACN-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@H](C=O)Cc1cc2ccccc2s1
InChIInChI=1S/C13H13NO2S/c1-9(16)14-11(8-15)7-12-6-10-4-2-3-5-13(10)17-12/h2-6,8,11H,7H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyXNMRRNAXEHVYBQ-NSHDSACASA-N
MW247.32 g/mol
LogP2.15
Rot. Bonds4

About N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide

N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide (PubChem CID 22858851) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide
PubChem CID22858851
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC NameN-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@H](C=O)Cc1cc2ccccc2s1
InChIInChI=1S/C13H13NO2S/c1-9(16)14-11(8-15)7-12-6-10-4-2-3-5-13(10)17-12/h2-6,8,11H,7H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyXNMRRNAXEHVYBQ-NSHDSACASA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxopropan-2-yl]acetamide
CID 87362441
(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
CID 24820282
1-(1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117194308
(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate
CID 29413738
2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
CID 122039139
N'-(1-benzothiophen-2-ylmethyl)-N-methylacetohydrazide
CID 171823190
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
N-[(2R)-1-(4-fluorophenyl)-3-oxopropan-2-yl]acetamide
CID 87362710
1-benzothiophen-2-ylmethyl N-methylcarbamate
CID 23548760
propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77397308
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide (CID 22858851) is N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide is CC(=O)N[C@H](C=O)Cc1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide?
The InChIKey is XNMRRNAXEHVYBQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9(16)14-11(8-15)7-12-6-10-4-2-3-5-13(10)17-12/h2-6,8,11H,7H2,1H3,(H,14,16)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide?
N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide has a molecular weight of 247.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide is sourced from PubChem (CID 22858851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).