4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C16H14FN3O3S — CID 51267526

IUPAC4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)CN(C)C(=O)c2cc3c(F)cccc3s2)no1
InChIInChI=1S/C16H14FN3O3S/c1-9-6-14(19-23-9)18-15(21)8-20(2)16(22)13-7-10-11(17)4-3-5-12(10)24-13/h3-7H,8H2,1-2H3,(H,18,19,21)
InChIKeyLLVHKXQLUXZSIH-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.05
Rot. Bonds4

About 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 51267526) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID51267526
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)CN(C)C(=O)c2cc3c(F)cccc3s2)no1
InChIInChI=1S/C16H14FN3O3S/c1-9-6-14(19-23-9)18-15(21)8-20(2)16(22)13-7-10-11(17)4-3-5-12(10)24-13/h3-7H,8H2,1-2H3,(H,18,19,21)
InChIKeyLLVHKXQLUXZSIH-UHFFFAOYSA-N
XLogP3.05
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 51267526) is 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is Cc1cc(NC(=O)CN(C)C(=O)c2cc3c(F)cccc3s2)no1.
What is the InChIKey of 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LLVHKXQLUXZSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-9-6-14(19-23-9)18-15(21)8-20(2)16(22)13-7-10-11(17)4-3-5-12(10)24-13/h3-7H,8H2,1-2H3,(H,18,19,21).
What are the key properties of 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 347.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51267526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).