2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

C22H17Cl2FN2O2S — CID 137468405

IUPAC2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4c(c3Cl)C=CC(c3cc(Cl)ccc3F)=CC4)C2)N1
InChIInChI=1S/C22H17Cl2FN2O2S/c23-13-3-5-16(25)15(9-13)12-1-4-14-17(6-2-12)30-20(19(14)24)21(29)27-10-22(11-27)8-7-18(28)26-22/h1-5,9H,6-8,10-11H2,(H,26,28)
InChIKeySXBLIKWAPSRIHQ-UHFFFAOYSA-N
MW463.36 g/mol
LogP4.95
Rot. Bonds2

About 2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137468405) has the molecular formula C22H17Cl2FN2O2S and a molecular weight of 463.36 g/mol. Its IUPAC name is 2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137468405
Molecular FormulaC22H17Cl2FN2O2S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC Name2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4c(c3Cl)C=CC(c3cc(Cl)ccc3F)=CC4)C2)N1
InChIInChI=1S/C22H17Cl2FN2O2S/c23-13-3-5-16(25)15(9-13)12-1-4-14-17(6-2-12)30-20(19(14)24)21(29)27-10-22(11-27)8-7-18(28)26-22/h1-5,9H,6-8,10-11H2,(H,26,28)
InChIKeySXBLIKWAPSRIHQ-UHFFFAOYSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932
2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455904
2-[3-chloro-6-(2-chloro-5-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455863
2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455907
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-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455820
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456122
2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456055
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-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-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137468405) is 2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4c(c3Cl)C=CC(c3cc(Cl)ccc3F)=CC4)C2)N1.
What is the InChIKey of 2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is SXBLIKWAPSRIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O2S/c23-13-3-5-16(25)15(9-13)12-1-4-14-17(6-2-12)30-20(19(14)24)21(29)27-10-22(11-27)8-7-18(28)26-22/h1-5,9H,6-8,10-11H2,(H,26,28).
What are the key properties of 2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 463.36 g/mol, XLogP of 4.95, 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-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137468405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).