N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

C23H25N3O4S2 — CID 158690379

IUPACN-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
SMILESCC(=O)N(O)[C@@H](C)c1cc2ccccc2s1.C[C@H](c1cc2ccccc2s1)N(O)C(N)=O
InChIInChI=1S/C12H13NO2S.C11H12N2O2S/c1-8(13(15)9(2)14)12-7-10-5-3-4-6-11(10)16-12;1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h3-8,15H,1-2H3;2-7,15H,1H3,(H2,12,14)/t8-;7-/m01/s1
InChIKeyIGGQWEHEMCMDQJ-FFHWYSLTSA-N
MW471.60 g/mol
LogP5.93
Rot. Bonds4

About N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea (PubChem CID 158690379) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
PubChem CID158690379
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC NameN-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
SMILESCC(=O)N(O)[C@@H](C)c1cc2ccccc2s1.C[C@H](c1cc2ccccc2s1)N(O)C(N)=O
InChIInChI=1S/C12H13NO2S.C11H12N2O2S/c1-8(13(15)9(2)14)12-7-10-5-3-4-6-11(10)16-12;1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h3-8,15H,1-2H3;2-7,15H,1H3,(H2,12,14)/t8-;7-/m01/s1
InChIKeyIGGQWEHEMCMDQJ-FFHWYSLTSA-N
XLogP5.93
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;hydride
CID 173208047
N-[1-(1-benzothiophen-2-yl)ethyl]-N-prop-1-en-2-ylhydroxylamine
CID 123478866
1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea
CID 154700148
1-[4-(1-benzothiophen-2-yl)but-3-en-2-yl]-1-hydroxyurea
CID 23798209
[[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate
CID 10691423
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612
(2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
CID 139448740
2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426442
3-(1-benzothiophen-2-yl)butan-2-ol
CID 67935656
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
CID 11656870
1-(1-benzothiophen-2-yl)-3-methylbutan-1-amine
CID 115782410

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?
The IUPAC name of N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea (CID 158690379) is N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea.
What is the SMILES notation for N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?
The canonical SMILES for N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea is CC(=O)N(O)[C@@H](C)c1cc2ccccc2s1.C[C@H](c1cc2ccccc2s1)N(O)C(N)=O.
What is the InChIKey of N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?
The InChIKey is IGGQWEHEMCMDQJ-FFHWYSLTSA-N. The full InChI is InChI=1S/C12H13NO2S.C11H12N2O2S/c1-8(13(15)9(2)14)12-7-10-5-3-4-6-11(10)16-12;1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h3-8,15H,1-2H3;2-7,15H,1H3,(H2,12,14)/t8-;7-/m01/s1.
What are the key properties of N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?
N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea has a molecular weight of 471.60 g/mol, XLogP of 5.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea is sourced from PubChem (CID 158690379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).