ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate

C24H25FO7S2 — CID 50903270

IUPACethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate
SMILESCCOC(=O)c1cccc2c1C(C)(C)C(F)(C(=O)c1cccc3c1C(C)(C)CS3(=O)=O)S2(=O)=O
InChIInChI=1S/C24H25FO7S2/c1-6-32-21(27)15-10-8-12-17-19(15)23(4,5)24(25,34(17,30)31)20(26)14-9-7-11-16-18(14)22(2,3)13-33(16,28)29/h7-12H,6,13H2,1-5H3
InChIKeyQTNJTXZUEYIBQS-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.54
Rot. Bonds4

About ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate

ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate (PubChem CID 50903270) has the molecular formula C24H25FO7S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate
PubChem CID50903270
Molecular FormulaC24H25FO7S2
Molecular Weight508.59 g/mol
Exact Mass508.10
IUPAC Nameethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate
SMILESCCOC(=O)c1cccc2c1C(C)(C)C(F)(C(=O)c1cccc3c1C(C)(C)CS3(=O)=O)S2(=O)=O
InChIInChI=1S/C24H25FO7S2/c1-6-32-21(27)15-10-8-12-17-19(15)23(4,5)24(25,34(17,30)31)20(26)14-9-7-11-16-18(14)22(2,3)13-33(16,28)29/h7-12H,6,13H2,1-5H3
InChIKeyQTNJTXZUEYIBQS-UHFFFAOYSA-N
XLogP3.54
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate?
The IUPAC name of ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate (CID 50903270) is ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate.
What is the SMILES notation for ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate?
The canonical SMILES for ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate is CCOC(=O)c1cccc2c1C(C)(C)C(F)(C(=O)c1cccc3c1C(C)(C)CS3(=O)=O)S2(=O)=O.
What is the InChIKey of ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate?
The InChIKey is QTNJTXZUEYIBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO7S2/c1-6-32-21(27)15-10-8-12-17-19(15)23(4,5)24(25,34(17,30)31)20(26)14-9-7-11-16-18(14)22(2,3)13-33(16,28)29/h7-12H,6,13H2,1-5H3.
What are the key properties of ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate?
ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-4-carbonyl)-2-fluoro-3,3-dimethyl-1,1-dioxo-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 50903270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).