3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one

C14H13NO3S — CID 62299525

IUPAC3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(O)c3cccs3)ccc21
InChIInChI=1S/C14H13NO3S/c1-2-15-10-6-5-9(8-11(10)18-14(15)17)13(16)12-4-3-7-19-12/h3-8,13,16H,2H2,1H3
InChIKeyMGOQWHFIBMTKLE-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.76
Rot. Bonds3

About 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one

3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 62299525) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID62299525
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(O)c3cccs3)ccc21
InChIInChI=1S/C14H13NO3S/c1-2-15-10-6-5-9(8-11(10)18-14(15)17)13(16)12-4-3-7-19-12/h3-8,13,16H,2H2,1H3
InChIKeyMGOQWHFIBMTKLE-UHFFFAOYSA-N
XLogP2.76
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one (CID 62299525) is 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(O)c3cccs3)ccc21.
What is the InChIKey of 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is MGOQWHFIBMTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-2-15-10-6-5-9(8-11(10)18-14(15)17)13(16)12-4-3-7-19-12/h3-8,13,16H,2H2,1H3.
What are the key properties of 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one?
3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 275.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).