[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C17H14ClFN2O4S — CID 46644616

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1cc(C)on1
InChIInChI=1S/C17H14ClFN2O4S/c1-3-11(16(22)20-13-6-8(2)25-21-13)24-17(23)15-14(18)10-5-4-9(19)7-12(10)26-15/h4-7,11H,3H2,1-2H3,(H,20,21,22)
InChIKeyDZUHFFRCTMSDHE-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.56
Rot. Bonds5

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 46644616) has the molecular formula C17H14ClFN2O4S and a molecular weight of 396.83 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID46644616
Molecular FormulaC17H14ClFN2O4S
Molecular Weight396.83 g/mol
Exact Mass396.03
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1cc(C)on1
InChIInChI=1S/C17H14ClFN2O4S/c1-3-11(16(22)20-13-6-8(2)25-21-13)24-17(23)15-14(18)10-5-4-9(19)7-12(10)26-15/h4-7,11H,3H2,1-2H3,(H,20,21,22)
InChIKeyDZUHFFRCTMSDHE-UHFFFAOYSA-N
XLogP4.56
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 46644616) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is CCC(OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is DZUHFFRCTMSDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O4S/c1-3-11(16(22)20-13-6-8(2)25-21-13)24-17(23)15-14(18)10-5-4-9(19)7-12(10)26-15/h4-7,11H,3H2,1-2H3,(H,20,21,22).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 396.83 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46644616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).