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

C15H12ClFN2O2S — CID 137455942

IUPAC2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(F)ccc4c3Cl)C2)N1
InChIInChI=1S/C15H12ClFN2O2S/c16-12-9-2-1-8(17)5-10(9)22-13(12)14(21)19-6-15(7-19)4-3-11(20)18-15/h1-2,5H,3-4,6-7H2,(H,18,20)
InChIKeyCBOQGRLLNVDCSZ-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.80
Rot. Bonds1

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

2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455942) has the molecular formula C15H12ClFN2O2S and a molecular weight of 338.79 g/mol. Its IUPAC name is 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455942
Molecular FormulaC15H12ClFN2O2S
Molecular Weight338.79 g/mol
Exact Mass338.03
IUPAC Name2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(F)ccc4c3Cl)C2)N1
InChIInChI=1S/C15H12ClFN2O2S/c16-12-9-2-1-8(17)5-10(9)22-13(12)14(21)19-6-15(7-19)4-3-11(20)18-15/h1-2,5H,3-4,6-7H2,(H,18,20)
InChIKeyCBOQGRLLNVDCSZ-UHFFFAOYSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.80
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-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one (CID 137455942) is 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4cc(F)ccc4c3Cl)C2)N1.
What is the InChIKey of 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is CBOQGRLLNVDCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2S/c16-12-9-2-1-8(17)5-10(9)22-13(12)14(21)19-6-15(7-19)4-3-11(20)18-15/h1-2,5H,3-4,6-7H2,(H,18,20).
What are the key properties of 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 338.79 g/mol, XLogP of 2.80, 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-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).