2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H17FN2O3S — CID 86265376

IUPAC2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1cc2cc(F)ccc2s1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C20H17FN2O3S/c21-12-5-6-16-11(7-12)8-17(27-16)20(26)22-9-13(10-22)23-18(24)14-3-1-2-4-15(14)19(23)25/h1-2,5-8,13-15H,3-4,9-10H2
InChIKeyPWQKRQJBFKTIAR-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.82
Rot. Bonds2

About 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 86265376) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID86265376
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1cc2cc(F)ccc2s1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C20H17FN2O3S/c21-12-5-6-16-11(7-12)8-17(27-16)20(26)22-9-13(10-22)23-18(24)14-3-1-2-4-15(14)19(23)25/h1-2,5-8,13-15H,3-4,9-10H2
InChIKeyPWQKRQJBFKTIAR-UHFFFAOYSA-N
XLogP2.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 86265376) is 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(c1cc2cc(F)ccc2s1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1.
What is the InChIKey of 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PWQKRQJBFKTIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c21-12-5-6-16-11(7-12)8-17(27-16)20(26)22-9-13(10-22)23-18(24)14-3-1-2-4-15(14)19(23)25/h1-2,5-8,13-15H,3-4,9-10H2.
What are the key properties of 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 384.43 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 86265376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).