2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

C21H15Cl2FN2O2S — CID 137455979

About 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455979) has the molecular formula C21H15Cl2FN2O2S and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 137455979
• Molecular Formula: C21H15Cl2FN2O2S
• Molecular Weight: 449.33 g/mol
• Exact Mass: 448.02
• IUPAC Name: 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: O=C1CCC2(CN(C(=O)c3sc4cc(-c5ccc(F)cc5Cl)ccc4c3Cl)C2)N1
• InChI: InChI=1S/C21H15Cl2FN2O2S/c22-15-8-12(24)2-4-13(15)11-1-3-14-16(7-11)29-19(18(14)23)20(28)26-9-21(10-26)6-5-17(27)25-21/h1-4,7-8H,5-6,9-10H2,(H,25,27)
• InChIKey: CFGFZIJMETYTPT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.33
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455979) is 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4cc(-c5ccc(F)cc5Cl)ccc4c3Cl)C2)N1.

What is the InChIKey of 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is CFGFZIJMETYTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O2S/c22-15-8-12(24)2-4-13(15)11-1-3-14-16(7-11)29-19(18(14)23)20(28)26-9-21(10-26)6-5-17(27)25-21/h1-4,7-8H,5-6,9-10H2,(H,25,27).

What are the key properties of 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 449.33 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).