4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide

C13H10ClNO3S — CID 34317936

IUPAC4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide
SMILESO=C(N[C@@H](O)C(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO3S/c14-9-5-3-8(4-6-9)12(17)15-13(18)11(16)10-2-1-7-19-10/h1-7,13,18H,(H,15,17)/t13-/m0/s1
InChIKeyUTTUEMLOUIORIG-ZDUSSCGKSA-N
MW295.75 g/mol
LogP2.33
Rot. Bonds4

About 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide

4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide (PubChem CID 34317936) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide
PubChem CID34317936
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide
SMILESO=C(N[C@@H](O)C(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO3S/c14-9-5-3-8(4-6-9)12(17)15-13(18)11(16)10-2-1-7-19-10/h1-7,13,18H,(H,15,17)/t13-/m0/s1
InChIKeyUTTUEMLOUIORIG-ZDUSSCGKSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide
CID 35180599
(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione
CID 129383182
4-chloro-N-[(1R)-2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]benzamide
CID 40598411
4-chloro-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7742310
N-[(1R)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 34317354
4-bromo-N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]benzamide
CID 34256272
4-chloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 13105423
4-chloro-N-[(R)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820635
4-chloro-N-(1-hydroxy-3,3-dimethyl-2-oxobutyl)benzamide
CID 22761225
N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
N'-(4-propan-2-ylbenzoyl)thiophene-2-carbohydrazide
CID 959994
4-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]benzene-1,4-dicarboxamide
CID 71888540

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide (CID 34317936) is 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide is O=C(N[C@@H](O)C(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide?
The InChIKey is UTTUEMLOUIORIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c14-9-5-3-8(4-6-9)12(17)15-13(18)11(16)10-2-1-7-19-10/h1-7,13,18H,(H,15,17)/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide?
4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide has a molecular weight of 295.75 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide is sourced from PubChem (CID 34317936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).