[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate

C17H16FN3O3S — CID 8602120

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C17H16FN3O3S/c1-9-16(10(2)21(3)20-9)19-15(22)8-24-17(23)14-7-11-12(18)5-4-6-13(11)25-14/h4-7H,8H2,1-3H3,(H,19,22)
InChIKeyNRUKZHRPWWFJNX-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.19
Rot. Bonds4

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8602120) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8602120
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C17H16FN3O3S/c1-9-16(10(2)21(3)20-9)19-15(22)8-24-17(23)14-7-11-12(18)5-4-6-13(11)25-14/h4-7H,8H2,1-3H3,(H,19,22)
InChIKeyNRUKZHRPWWFJNX-UHFFFAOYSA-N
XLogP3.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate (CID 8602120) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is NRUKZHRPWWFJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-9-16(10(2)21(3)20-9)19-15(22)8-24-17(23)14-7-11-12(18)5-4-6-13(11)25-14/h4-7H,8H2,1-3H3,(H,19,22).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8602120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).