2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

C15H9Cl2F3N2O4S — CID 137455847

IUPAC2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CN(C(=O)c1sc3cc(OC(F)(F)F)cc(Cl)c3c1Cl)C2
InChIInChI=1S/C15H9Cl2F3N2O4S/c16-7-1-6(26-15(18,19)20)2-8-9(7)10(17)11(27-8)12(23)22-3-14(4-22)5-25-13(24)21-14/h1-2H,3-5H2,(H,21,24)
InChIKeyKWDBLZWYGIMMJZ-UHFFFAOYSA-N
MW441.21 g/mol
LogP4.04
Rot. Bonds2

About 2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455847) has the molecular formula C15H9Cl2F3N2O4S and a molecular weight of 441.21 g/mol. Its IUPAC name is 2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455847
Molecular FormulaC15H9Cl2F3N2O4S
Molecular Weight441.21 g/mol
Exact Mass439.96
IUPAC Name2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CN(C(=O)c1sc3cc(OC(F)(F)F)cc(Cl)c3c1Cl)C2
InChIInChI=1S/C15H9Cl2F3N2O4S/c16-7-1-6(26-15(18,19)20)2-8-9(7)10(17)11(27-8)12(23)22-3-14(4-22)5-25-13(24)21-14/h1-2H,3-5H2,(H,21,24)
InChIKeyKWDBLZWYGIMMJZ-UHFFFAOYSA-N
XLogP4.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455820
2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137455872
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137456175
2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456004
1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 2402798
2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 159143367
2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456055
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-5-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455863
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-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (CID 137455847) is 2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3,4-dichloro-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)cc(Cl)c3c1Cl)C2.
What is the InChIKey of 2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is KWDBLZWYGIMMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N2O4S/c16-7-1-6(26-15(18,19)20)2-8-9(7)10(17)11(27-8)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-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 441.21 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).