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

C24H19ClF3N3O2S — CID 56924926

IUPAC2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C24H19ClF3N3O2S/c25-20-18-6-5-14(24(26,27)28)7-19(18)34-21(20)23(33)30-9-15(10-30)29-11-16(12-29)31-8-13-3-1-2-4-17(13)22(31)32/h1-7,15-16H,8-12H2
InChIKeyJYNMZEDVIPIWOT-UHFFFAOYSA-N
MW505.95 g/mol
LogP4.74
Rot. Bonds3

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

2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (PubChem CID 56924926) has the molecular formula C24H19ClF3N3O2S and a molecular weight of 505.95 g/mol. Its IUPAC name is 2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
PubChem CID56924926
Molecular FormulaC24H19ClF3N3O2S
Molecular Weight505.95 g/mol
Exact Mass505.08
IUPAC Name2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C24H19ClF3N3O2S/c25-20-18-6-5-14(24(26,27)28)7-19(18)34-21(20)23(33)30-9-15(10-30)29-11-16(12-29)31-8-13-3-1-2-4-17(13)22(31)32/h1-7,15-16H,8-12H2
InChIKeyJYNMZEDVIPIWOT-UHFFFAOYSA-N
XLogP4.74
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (CID 56924926) is 2-[1-[1-[3-chloro-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-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.
What is the InChIKey of 2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The InChIKey is JYNMZEDVIPIWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O2S/c25-20-18-6-5-14(24(26,27)28)7-19(18)34-21(20)23(33)30-9-15(10-30)29-11-16(12-29)31-8-13-3-1-2-4-17(13)22(31)32/h1-7,15-16H,8-12H2.
What are the key properties of 2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one has a molecular weight of 505.95 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 56924926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).