(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C14H11FN2O3S — CID 18147554

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1noc(COC(=O)c2sc3cccc(F)c3c2C)n1
InChIInChI=1S/C14H11FN2O3S/c1-7-12-9(15)4-3-5-10(12)21-13(7)14(18)19-6-11-16-8(2)17-20-11/h3-5H,6H2,1-2H3
InChIKeyKAQQHSVJYOLYSO-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.40
Rot. Bonds3

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 18147554) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID18147554
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1noc(COC(=O)c2sc3cccc(F)c3c2C)n1
InChIInChI=1S/C14H11FN2O3S/c1-7-12-9(15)4-3-5-10(12)21-13(7)14(18)19-6-11-16-8(2)17-20-11/h3-5H,6H2,1-2H3
InChIKeyKAQQHSVJYOLYSO-UHFFFAOYSA-N
XLogP3.40
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 166206239
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 33344632
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 18147558
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
4-fluoro-3-(methoxymethyl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 95151988
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8945073
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386384

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 18147554) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1noc(COC(=O)c2sc3cccc(F)c3c2C)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is KAQQHSVJYOLYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-7-12-9(15)4-3-5-10(12)21-13(7)14(18)19-6-11-16-8(2)17-20-11/h3-5H,6H2,1-2H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18147554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).