(1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C18H9ClFNO4S — CID 7395424

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H9ClFNO4S/c19-14-12-6-5-9(20)7-13(12)26-15(14)18(24)25-8-21-16(22)10-3-1-2-4-11(10)17(21)23/h1-7H,8H2
InChIKeyLLUWYEYTKBJLSG-UHFFFAOYSA-N
MW389.79 g/mol
LogP4.10
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 7395424) has the molecular formula C18H9ClFNO4S and a molecular weight of 389.79 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID7395424
Molecular FormulaC18H9ClFNO4S
Molecular Weight389.79 g/mol
Exact Mass388.99
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H9ClFNO4S/c19-14-12-6-5-9(20)7-13(12)26-15(14)18(24)25-8-21-16(22)10-3-1-2-4-11(10)17(21)23/h1-7H,8H2
InChIKeyLLUWYEYTKBJLSG-UHFFFAOYSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 7395424) is (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is LLUWYEYTKBJLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClFNO4S/c19-14-12-6-5-9(20)7-13(12)26-15(14)18(24)25-8-21-16(22)10-3-1-2-4-11(10)17(21)23/h1-7H,8H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 389.79 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7395424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).