1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate

C16H15NO3S — CID 18192196

IUPAC1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2nc3ccccc3o2)cc1C
InChIInChI=1S/C16H15NO3S/c1-3-13-10(2)8-14(21-13)16(18)19-9-15-17-11-6-4-5-7-12(11)20-15/h4-8H,3,9H2,1-2H3
InChIKeyWKYRUIZKAHIKFW-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.12
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate

1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 18192196) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID18192196
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2nc3ccccc3o2)cc1C
InChIInChI=1S/C16H15NO3S/c1-3-13-10(2)8-14(21-13)16(18)19-9-15-17-11-6-4-5-7-12(11)20-15/h4-8H,3,9H2,1-2H3
InChIKeyWKYRUIZKAHIKFW-UHFFFAOYSA-N
XLogP4.12
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972831
1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913125
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 46811257
1,3-benzoxazol-2-ylmethyl 3-hydroxynaphthalene-2-carboxylate
CID 40734632
1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
CID 9325069
1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42314153
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 135529189
1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate
CID 71938022
2-ethyl-1,3-benzoxazole
CID 23239
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
1,3-benzoxazol-2-ylmethyl 2-(difluoromethoxy)benzoate
CID 18192162

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate (CID 18192196) is 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCc2nc3ccccc3o2)cc1C.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is WKYRUIZKAHIKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-3-13-10(2)8-14(21-13)16(18)19-9-15-17-11-6-4-5-7-12(11)20-15/h4-8H,3,9H2,1-2H3.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate?
1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 18192196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).