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

C21H17ClN2O2S — CID 137455907

IUPAC2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4ccc(Cl)cc4c3-c3ccccc3)C2)N1
InChIInChI=1S/C21H17ClN2O2S/c22-14-6-7-16-15(10-14)18(13-4-2-1-3-5-13)19(27-16)20(26)24-11-21(12-24)9-8-17(25)23-21/h1-7,10H,8-9,11-12H2,(H,23,25)
InChIKeySFDUSHQVSJVOOW-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.33
Rot. Bonds2

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

2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455907) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455907
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4ccc(Cl)cc4c3-c3ccccc3)C2)N1
InChIInChI=1S/C21H17ClN2O2S/c22-14-6-7-16-15(10-14)18(13-4-2-1-3-5-13)19(27-16)20(26)24-11-21(12-24)9-8-17(25)23-21/h1-7,10H,8-9,11-12H2,(H,23,25)
InChIKeySFDUSHQVSJVOOW-UHFFFAOYSA-N
XLogP4.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546
2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455904
2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932
2-(5-phenylthiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455819
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456195
2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456122
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
2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456055
2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137468405
2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456004

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one (CID 137455907) is 2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4ccc(Cl)cc4c3-c3ccccc3)C2)N1.
What is the InChIKey of 2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is SFDUSHQVSJVOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c22-14-6-7-16-15(10-14)18(13-4-2-1-3-5-13)19(27-16)20(26)24-11-21(12-24)9-8-17(25)23-21/h1-7,10H,8-9,11-12H2,(H,23,25).
What are the key properties of 2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 396.90 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).