2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

C15H9ClF4N2O4S — CID 137456028

About 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456028) has the molecular formula C15H9ClF4N2O4S and a molecular weight of 424.76 g/mol. Its IUPAC name is 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 137456028
• Molecular Formula: C15H9ClF4N2O4S
• Molecular Weight: 424.76 g/mol
• Exact Mass: 423.99
• IUPAC Name: 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
• SMILES: O=C1NC2(CO1)CN(C(=O)c1sc3cc(OC(F)(F)F)c(F)cc3c1Cl)C2
• InChI: InChI=1S/C15H9ClF4N2O4S/c16-10-6-1-7(17)8(26-15(18,19)20)2-9(6)27-11(10)12(23)22-3-14(4-22)5-25-13(24)21-14/h1-2H,3-5H2,(H,21,24)
• InChIKey: BEDKYAZSGWYFLE-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.76
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (CID 137456028) is 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one is O=C1NC2(CO1)CN(C(=O)c1sc3cc(OC(F)(F)F)c(F)cc3c1Cl)C2.

What is the InChIKey of 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is BEDKYAZSGWYFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O4S/c16-10-6-1-7(17)8(26-15(18,19)20)2-9(6)27-11(10)12(23)22-3-14(4-22)5-25-13(24)21-14/h1-2H,3-5H2,(H,21,24).

What are the key properties of 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?

2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 424.76 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).