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

C21H16ClFN2O2S — CID 137455843

IUPAC2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(-c5cccc(F)c5)ccc4c3Cl)C2)N1
InChIInChI=1S/C21H16ClFN2O2S/c22-18-15-5-4-13(12-2-1-3-14(23)8-12)9-16(15)28-19(18)20(27)25-10-21(11-25)7-6-17(26)24-21/h1-5,8-9H,6-7,10-11H2,(H,24,26)
InChIKeyGRJYYWQLSKHTGI-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.47
Rot. Bonds2

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

2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455843) has the molecular formula C21H16ClFN2O2S and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455843
Molecular FormulaC21H16ClFN2O2S
Molecular Weight414.89 g/mol
Exact Mass414.06
IUPAC Name2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(-c5cccc(F)c5)ccc4c3Cl)C2)N1
InChIInChI=1S/C21H16ClFN2O2S/c22-18-15-5-4-13(12-2-1-3-14(23)8-12)9-16(15)28-19(18)20(27)25-10-21(11-25)7-6-17(26)24-21/h1-5,8-9H,6-7,10-11H2,(H,24,26)
InChIKeyGRJYYWQLSKHTGI-UHFFFAOYSA-N
XLogP4.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Related Compounds

[4-[1-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49763868
2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924926
3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9111151
3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 744646
3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 2225463
3-chloro-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 24981492
3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 43843612
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 43843657
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 172459209
N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 744640
3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 2185957
3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 27647135

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455843) is 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4cc(-c5cccc(F)c5)ccc4c3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is GRJYYWQLSKHTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S/c22-18-15-5-4-13(12-2-1-3-14(23)8-12)9-16(15)28-19(18)20(27)25-10-21(11-25)7-6-17(26)24-21/h1-5,8-9H,6-7,10-11H2,(H,24,26).
What are the key properties of 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 414.89 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).