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

C22H18ClFN2O2S — CID 137455885

IUPAC2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCc1cc(-c2ccc3c(Cl)c(C(=O)N4CC5(CCC(=O)N5)C4)sc3c2)ccc1F
InChIInChI=1S/C22H18ClFN2O2S/c1-12-8-13(3-5-16(12)24)14-2-4-15-17(9-14)29-20(19(15)23)21(28)26-10-22(11-26)7-6-18(27)25-22/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,27)
InChIKeyZHPLPKPAABGBLS-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.77
Rot. Bonds2

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

2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455885) has the molecular formula C22H18ClFN2O2S and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455885
Molecular FormulaC22H18ClFN2O2S
Molecular Weight428.92 g/mol
Exact Mass428.08
IUPAC Name2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCc1cc(-c2ccc3c(Cl)c(C(=O)N4CC5(CCC(=O)N5)C4)sc3c2)ccc1F
InChIInChI=1S/C22H18ClFN2O2S/c1-12-8-13(3-5-16(12)24)14-2-4-15-17(9-14)29-20(19(15)23)21(28)26-10-22(11-26)7-6-18(27)25-22/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,27)
InChIKeyZHPLPKPAABGBLS-UHFFFAOYSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455885) is 2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is Cc1cc(-c2ccc3c(Cl)c(C(=O)N4CC5(CCC(=O)N5)C4)sc3c2)ccc1F.
What is the InChIKey of 2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is ZHPLPKPAABGBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2S/c1-12-8-13(3-5-16(12)24)14-2-4-15-17(9-14)29-20(19(15)23)21(28)26-10-22(11-26)7-6-18(27)25-22/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,27).
What are the key properties of 2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 428.92 g/mol, XLogP of 4.77, 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-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).