3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one

C16H17NO3S — CID 62300930

IUPAC3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one
SMILESCCc1ccc(C(O)c2ccc3c(c2)oc(=O)n3CC)s1
InChIInChI=1S/C16H17NO3S/c1-3-11-6-8-14(21-11)15(18)10-5-7-12-13(9-10)20-16(19)17(12)4-2/h5-9,15,18H,3-4H2,1-2H3
InChIKeyIHMIYCHPVZTLKR-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.32
Rot. Bonds4

About 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one

3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one (PubChem CID 62300930) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one
PubChem CID62300930
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one
SMILESCCc1ccc(C(O)c2ccc3c(c2)oc(=O)n3CC)s1
InChIInChI=1S/C16H17NO3S/c1-3-11-6-8-14(21-11)15(18)10-5-7-12-13(9-10)20-16(19)17(12)4-2/h5-9,15,18H,3-4H2,1-2H3
InChIKeyIHMIYCHPVZTLKR-UHFFFAOYSA-N
XLogP3.32
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299881
3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299525
3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one
CID 62301115
3-ethyl-6-[(2-fluorophenyl)-hydroxymethyl]-1,3-benzoxazol-2-one
CID 62300563
3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one
CID 79660190
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
3-ethyl-6-[hydroxy(piperidin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 64867888
(3,4-dimethylphenyl)-(5-ethylthiophen-2-yl)methanol
CID 61100003
4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297645
6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79976593
6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79809055
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one (CID 62300930) is 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one is CCc1ccc(C(O)c2ccc3c(c2)oc(=O)n3CC)s1.
What is the InChIKey of 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one?
The InChIKey is IHMIYCHPVZTLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-11-6-8-14(21-11)15(18)10-5-7-12-13(9-10)20-16(19)17(12)4-2/h5-9,15,18H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one?
3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one has a molecular weight of 303.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62300930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).