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

C14H13NO3S — CID 35180599

IUPACN-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](O)C(=O)c2cccs2)cc1
InChIInChI=1S/C14H13NO3S/c1-9-4-6-10(7-5-9)13(17)15-14(18)12(16)11-3-2-8-19-11/h2-8,14,18H,1H3,(H,15,17)/t14-/m0/s1
InChIKeyHRGJCGLDISKYES-AWEZNQCLSA-N
MW275.33 g/mol
LogP1.99
Rot. Bonds4

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

N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide (PubChem CID 35180599) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide
PubChem CID35180599
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC NameN-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](O)C(=O)c2cccs2)cc1
InChIInChI=1S/C14H13NO3S/c1-9-4-6-10(7-5-9)13(17)15-14(18)12(16)11-3-2-8-19-11/h2-8,14,18H,1H3,(H,15,17)/t14-/m0/s1
InChIKeyHRGJCGLDISKYES-AWEZNQCLSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.99
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

4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 34317936
N-[(1S)-1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-methylbenzamide
CID 27349912
N-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 3598985
N-[(1R)-2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-4-methylbenzamide
CID 34256707
N-[(1R)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 34317354
N-[(1R)-1-(4-fluoroanilino)-2-(4-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 1324863
N-tert-butyl-N'-(4-methylbenzoyl)thiophene-2-carbohydrazide
CID 23200654
N'-(4-propan-2-ylbenzoyl)thiophene-2-carbohydrazide
CID 959994
N-[1-(4-methylphenyl)sulfonyl-2-oxo-2-thiophen-2-ylethyl]acetamide
CID 44615102
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
N-[(2R,3R)-3-hydroxybutan-2-yl]-4-methylbenzamide
CID 167046854
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide (CID 35180599) is N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](O)C(=O)c2cccs2)cc1.
What is the InChIKey of N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide?
The InChIKey is HRGJCGLDISKYES-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-9-4-6-10(7-5-9)13(17)15-14(18)12(16)11-3-2-8-19-11/h2-8,14,18H,1H3,(H,15,17)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide?
N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide has a molecular weight of 275.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide is sourced from PubChem (CID 35180599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).