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

C21H16Cl2N2O2S — CID 137455904

IUPAC2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(-c5cccc(Cl)c5)ccc4c3Cl)C2)N1
InChIInChI=1S/C21H16Cl2N2O2S/c22-14-3-1-2-12(8-14)13-4-5-15-16(9-13)28-19(18(15)23)20(27)25-10-21(11-25)7-6-17(26)24-21/h1-5,8-9H,6-7,10-11H2,(H,24,26)
InChIKeyYPNULINHPKYXJR-UHFFFAOYSA-N
MW431.34 g/mol
LogP4.98
Rot. Bonds2

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

2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455904) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455904
Molecular FormulaC21H16Cl2N2O2S
Molecular Weight431.34 g/mol
Exact Mass430.03
IUPAC Name2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(-c5cccc(Cl)c5)ccc4c3Cl)C2)N1
InChIInChI=1S/C21H16Cl2N2O2S/c22-14-3-1-2-12(8-14)13-4-5-15-16(9-13)28-19(18(15)23)20(27)25-10-21(11-25)7-6-17(26)24-21/h1-5,8-9H,6-7,10-11H2,(H,24,26)
InChIKeyYPNULINHPKYXJR-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

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

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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-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932
2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456195
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-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455907
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-(5-phenylthiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455819
2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137468343
2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456004
2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456122
2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137468405

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455904) is 2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4cc(-c5cccc(Cl)c5)ccc4c3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is YPNULINHPKYXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c22-14-3-1-2-12(8-14)13-4-5-15-16(9-13)28-19(18(15)23)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-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-6-(3-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-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).