2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

C24H20F3N3O2S — CID 56924834

IUPAC2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C24H20F3N3O2S/c25-24(26,27)16-6-5-14-7-21(33-20(14)8-16)23(32)29-10-17(11-29)28-12-18(13-28)30-9-15-3-1-2-4-19(15)22(30)31/h1-8,17-18H,9-13H2
InChIKeyACCKNTHOYSHHEQ-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.08
Rot. Bonds3

About 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (PubChem CID 56924834) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
PubChem CID56924834
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C24H20F3N3O2S/c25-24(26,27)16-6-5-14-7-21(33-20(14)8-16)23(32)29-10-17(11-29)28-12-18(13-28)30-9-15-3-1-2-4-19(15)22(30)31/h1-8,17-18H,9-13H2
InChIKeyACCKNTHOYSHHEQ-UHFFFAOYSA-N
XLogP4.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49763868
2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924926
2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56925271
2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 66605661
US10501473, Example 35
CID 129160754
4-[2-(Diethylamino)ethyl]-8-thia-4-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),7(11),9,12,14-hexaene-3,5-dione
CID 44452628
(2-Benzylpyrrolidin-1-yl)-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 43057269
2-(1-(5-fluorobenzo[b]thiophene-2-carbonyl)azetidin-3-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 86265376
1-[1-(1-Benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidine
CID 137965010
Phenyl-[4-[1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 49763745
Phenyl-[4-[1-[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 49763866
Phenyl-[4-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 49763867

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (CID 56924834) is 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is O=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.
What is the InChIKey of 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The InChIKey is ACCKNTHOYSHHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c25-24(26,27)16-6-5-14-7-21(33-20(14)8-16)23(32)29-10-17(11-29)28-12-18(13-28)30-9-15-3-1-2-4-19(15)22(30)31/h1-8,17-18H,9-13H2.
What are the key properties of 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one has a molecular weight of 471.50 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 56924834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).