6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one

C14H11NO3S — CID 3042965

IUPAC6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1cccs1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H11NO3S/c16-12(6-4-10-2-1-7-19-10)9-3-5-11-13(8-9)18-14(17)15-11/h1-3,5,7-8H,4,6H2,(H,15,17)
InChIKeyDASFMMDZCJSKGW-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.00
Rot. Bonds4

About 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one

6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one (PubChem CID 3042965) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one
PubChem CID3042965
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1cccs1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H11NO3S/c16-12(6-4-10-2-1-7-19-10)9-3-5-11-13(8-9)18-14(17)15-11/h1-3,5,7-8H,4,6H2,(H,15,17)
InChIKeyDASFMMDZCJSKGW-UHFFFAOYSA-N
XLogP3.00
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one
CID 116552251
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
CID 13038881
1-(3,4-diethoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 114973274
N-(3-acetylphenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344771
N-(3-fluorophenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344778
3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 82136269
1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 63774976
N-(4-ethylphenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344752
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 110344679

Frequently Asked Questions

What is the IUPAC name of 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one (CID 3042965) is 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one is O=C(CCc1cccs1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is DASFMMDZCJSKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-12(6-4-10-2-1-7-19-10)9-3-5-11-13(8-9)18-14(17)15-11/h1-3,5,7-8H,4,6H2,(H,15,17).
What are the key properties of 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one?
6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 273.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 3042965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).