2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

C16H12ClF3N2O2S — CID 137455984

IUPAC2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3Cl)C2)N1
InChIInChI=1S/C16H12ClF3N2O2S/c17-12-9-2-1-8(16(18,19)20)5-10(9)25-13(12)14(24)22-6-15(7-22)4-3-11(23)21-15/h1-2,5H,3-4,6-7H2,(H,21,23)
InChIKeyUUCVDXNCDGAQIU-UHFFFAOYSA-N
MW388.80 g/mol
LogP3.68
Rot. Bonds1

About 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455984) has the molecular formula C16H12ClF3N2O2S and a molecular weight of 388.80 g/mol. Its IUPAC name is 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455984
Molecular FormulaC16H12ClF3N2O2S
Molecular Weight388.80 g/mol
Exact Mass388.03
IUPAC Name2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3Cl)C2)N1
InChIInChI=1S/C16H12ClF3N2O2S/c17-12-9-2-1-8(16(18,19)20)5-10(9)25-13(12)14(24)22-6-15(7-22)4-3-11(23)21-15/h1-2,5H,3-4,6-7H2,(H,21,23)
InChIKeyUUCVDXNCDGAQIU-UHFFFAOYSA-N
XLogP3.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455984) is 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is UUCVDXNCDGAQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2S/c17-12-9-2-1-8(16(18,19)20)5-10(9)25-13(12)14(24)22-6-15(7-22)4-3-11(23)21-15/h1-2,5H,3-4,6-7H2,(H,21,23).
What are the key properties of 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 388.80 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).