2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one

C15H11ClFNO3S — CID 149024942

IUPAC2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
SMILESO=C1CC2(CO1)CN(C(=O)c1sc3cc(F)ccc3c1Cl)C2
InChIInChI=1S/C15H11ClFNO3S/c16-12-9-2-1-8(17)3-10(9)22-13(12)14(20)18-5-15(6-18)4-11(19)21-7-15/h1-3H,4-7H2
InChIKeyQEFAYRUYOZSIGU-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.08
Rot. Bonds1

About 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one

2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one (PubChem CID 149024942) has the molecular formula C15H11ClFNO3S and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
PubChem CID149024942
Molecular FormulaC15H11ClFNO3S
Molecular Weight339.78 g/mol
Exact Mass339.01
IUPAC Name2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
SMILESO=C1CC2(CO1)CN(C(=O)c1sc3cc(F)ccc3c1Cl)C2
InChIInChI=1S/C15H11ClFNO3S/c16-12-9-2-1-8(17)3-10(9)22-13(12)14(20)18-5-15(6-18)4-11(19)21-7-15/h1-3H,4-7H2
InChIKeyQEFAYRUYOZSIGU-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
CID 161355426
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
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-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455979
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163870
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599
1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 5141239
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 4798352
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398251
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166335819
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one?
The IUPAC name of 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one (CID 149024942) is 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one?
The canonical SMILES for 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one is O=C1CC2(CO1)CN(C(=O)c1sc3cc(F)ccc3c1Cl)C2.
What is the InChIKey of 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one?
The InChIKey is QEFAYRUYOZSIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO3S/c16-12-9-2-1-8(17)3-10(9)22-13(12)14(20)18-5-15(6-18)4-11(19)21-7-15/h1-3H,4-7H2.
What are the key properties of 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one?
2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one has a molecular weight of 339.78 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one is sourced from PubChem (CID 149024942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).