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

C21H16Cl2N2O2S — CID 137455932

IUPAC2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(-c5ccc(Cl)cc5)ccc4c3Cl)C2)N1
InChIInChI=1S/C21H16Cl2N2O2S/c22-14-4-1-12(2-5-14)13-3-6-15-16(9-13)28-19(18(15)23)20(27)25-10-21(11-25)8-7-17(26)24-21/h1-6,9H,7-8,10-11H2,(H,24,26)
InChIKeyKNJBJMVSYCOQMT-UHFFFAOYSA-N
MW431.34 g/mol
LogP4.98
Rot. Bonds2

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

2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455932) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455932
Molecular FormulaC21H16Cl2N2O2S
Molecular Weight431.34 g/mol
Exact Mass430.03
IUPAC Name2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(-c5ccc(Cl)cc5)ccc4c3Cl)C2)N1
InChIInChI=1S/C21H16Cl2N2O2S/c22-14-4-1-12(2-5-14)13-3-6-15-16(9-13)28-19(18(15)23)20(27)25-10-21(11-25)8-7-17(26)24-21/h1-6,9H,7-8,10-11H2,(H,24,26)
InChIKeyKNJBJMVSYCOQMT-UHFFFAOYSA-N
XLogP4.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.98
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-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455932) is 2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4cc(-c5ccc(Cl)cc5)ccc4c3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is KNJBJMVSYCOQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c22-14-4-1-12(2-5-14)13-3-6-15-16(9-13)28-19(18(15)23)20(27)25-10-21(11-25)8-7-17(26)24-21/h1-6,9H,7-8,10-11H2,(H,24,26).
What are the key properties of 2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 431.34 g/mol, XLogP of 4.98, 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-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).