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

C18H19N3O3S — CID 8666625

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C18H19N3O3S/c1-10-13-7-5-6-8-14(13)25-17(10)18(23)24-9-15(22)19-16-11(2)20-21(4)12(16)3/h5-8H,9H2,1-4H3,(H,19,22)
InChIKeyBUHRTUYXJZHLII-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.36
Rot. Bonds4

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

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666625) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666625
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C18H19N3O3S/c1-10-13-7-5-6-8-14(13)25-17(10)18(23)24-9-15(22)19-16-11(2)20-21(4)12(16)3/h5-8H,9H2,1-4H3,(H,19,22)
InChIKeyBUHRTUYXJZHLII-UHFFFAOYSA-N
XLogP3.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.36
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] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666625) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1sc2ccccc2c1C.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is BUHRTUYXJZHLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-10-13-7-5-6-8-14(13)25-17(10)18(23)24-9-15(22)19-16-11(2)20-21(4)12(16)3/h5-8H,9H2,1-4H3,(H,19,22).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 3.36, 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] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).