[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C21H15ClFN3O4S — CID 46511120

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(-c2noc(COC(=O)CNC(=O)c3sc4ccccc4c3Cl)n2)cc1F
InChIInChI=1S/C21H15ClFN3O4S/c1-11-6-7-12(8-14(11)23)20-25-16(30-26-20)10-29-17(27)9-24-21(28)19-18(22)13-4-2-3-5-15(13)31-19/h2-8H,9-10H2,1H3,(H,24,28)
InChIKeyOYKPQZKIWWXMNJ-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.53
Rot. Bonds6

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 46511120) has the molecular formula C21H15ClFN3O4S and a molecular weight of 459.89 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID46511120
Molecular FormulaC21H15ClFN3O4S
Molecular Weight459.89 g/mol
Exact Mass459.05
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(-c2noc(COC(=O)CNC(=O)c3sc4ccccc4c3Cl)n2)cc1F
InChIInChI=1S/C21H15ClFN3O4S/c1-11-6-7-12(8-14(11)23)20-25-16(30-26-20)10-29-17(27)9-24-21(28)19-18(22)13-4-2-3-5-15(13)31-19/h2-8H,9-10H2,1H3,(H,24,28)
InChIKeyOYKPQZKIWWXMNJ-UHFFFAOYSA-N
XLogP4.53
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-1-ylacetate
CID 46511613
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55568697
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 46511581
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8521617
(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7604966
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 31142462
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
N-benzyl-2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 55571061
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46511519

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 46511120) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is Cc1ccc(-c2noc(COC(=O)CNC(=O)c3sc4ccccc4c3Cl)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is OYKPQZKIWWXMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O4S/c1-11-6-7-12(8-14(11)23)20-25-16(30-26-20)10-29-17(27)9-24-21(28)19-18(22)13-4-2-3-5-15(13)31-19/h2-8H,9-10H2,1H3,(H,24,28).
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 459.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 46511120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).