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

C16H11ClF4N2O3S — CID 137455820

IUPAC2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(OC(F)(F)F)cc(F)c4c3Cl)C2)N1
InChIInChI=1S/C16H11ClF4N2O3S/c17-12-11-8(18)3-7(26-16(19,20)21)4-9(11)27-13(12)14(25)23-5-15(6-23)2-1-10(24)22-15/h3-4H,1-2,5-6H2,(H,22,24)
InChIKeyAHXXETSFJLTVPZ-UHFFFAOYSA-N
MW422.79 g/mol
LogP3.70
Rot. Bonds2

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

2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455820) has the molecular formula C16H11ClF4N2O3S and a molecular weight of 422.79 g/mol. Its IUPAC name is 2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455820
Molecular FormulaC16H11ClF4N2O3S
Molecular Weight422.79 g/mol
Exact Mass422.01
IUPAC Name2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(OC(F)(F)F)cc(F)c4c3Cl)C2)N1
InChIInChI=1S/C16H11ClF4N2O3S/c17-12-11-8(18)3-7(26-16(19,20)21)4-9(11)27-13(12)14(25)23-5-15(6-23)2-1-10(24)22-15/h3-4H,1-2,5-6H2,(H,22,24)
InChIKeyAHXXETSFJLTVPZ-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137455847
2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456004
2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932
7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
CID 137456134
2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456122
2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137456028
2-[3-chloro-6-(2-chloro-5-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455863
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546
2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455979
2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137468405
2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455904

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455820) is 2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4cc(OC(F)(F)F)cc(F)c4c3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is AHXXETSFJLTVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N2O3S/c17-12-11-8(18)3-7(26-16(19,20)21)4-9(11)27-13(12)14(25)23-5-15(6-23)2-1-10(24)22-15/h3-4H,1-2,5-6H2,(H,22,24).
What are the key properties of 2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 422.79 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).