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

C16H12ClF3N2O3S — CID 137456007

IUPAC2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4ccc(OC(F)(F)F)cc4c3Cl)C2)N1
InChIInChI=1S/C16H12ClF3N2O3S/c17-12-9-5-8(25-16(18,19)20)1-2-10(9)26-13(12)14(24)22-6-15(7-22)4-3-11(23)21-15/h1-2,5H,3-4,6-7H2,(H,21,23)
InChIKeyIMNPAOITFWUOIC-UHFFFAOYSA-N
MW404.80 g/mol
LogP3.56
Rot. Bonds2

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

2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456007) has the molecular formula C16H12ClF3N2O3S and a molecular weight of 404.80 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137456007
Molecular FormulaC16H12ClF3N2O3S
Molecular Weight404.80 g/mol
Exact Mass404.02
IUPAC Name2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4ccc(OC(F)(F)F)cc4c3Cl)C2)N1
InChIInChI=1S/C16H12ClF3N2O3S/c17-12-9-5-8(25-16(18,19)20)1-2-10(9)26-13(12)14(24)22-6-15(7-22)4-3-11(23)21-15/h1-2,5H,3-4,6-7H2,(H,21,23)
InChIKeyIMNPAOITFWUOIC-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455820
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
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546
2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456195
2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455904
2-[3-chloro-6-(2-chloro-5-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455863
2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455907
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-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137456028
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-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456055

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137456007) is 2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4ccc(OC(F)(F)F)cc4c3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is IMNPAOITFWUOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S/c17-12-9-5-8(25-16(18,19)20)1-2-10(9)26-13(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-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 404.80 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).