2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid

C13H12F3NO5S — CID 87626790

IUPAC2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C(F)(F)F)sc2c1CCC1(C2)OCCO1
InChIInChI=1S/C13H12F3NO5S/c14-13(15,16)11(20)17-9-8(10(18)19)6-1-2-12(5-7(6)23-9)21-3-4-22-12/h1-5H2,(H,17,20)(H,18,19)
InChIKeyBVGYFXINXCITBY-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.18
Rot. Bonds2

About 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid

2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid (PubChem CID 87626790) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid.

Molecular Properties

Compound Name2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid
PubChem CID87626790
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Name2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C(F)(F)F)sc2c1CCC1(C2)OCCO1
InChIInChI=1S/C13H12F3NO5S/c14-13(15,16)11(20)17-9-8(10(18)19)6-1-2-12(5-7(6)23-9)21-3-4-22-12/h1-5H2,(H,17,20)(H,18,19)
InChIKeyBVGYFXINXCITBY-UHFFFAOYSA-N
XLogP2.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid?
The IUPAC name of 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid (CID 87626790) is 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid.
What is the SMILES notation for 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid?
The canonical SMILES for 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid is O=C(O)c1c(NC(=O)C(F)(F)F)sc2c1CCC1(C2)OCCO1.
What is the InChIKey of 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid?
The InChIKey is BVGYFXINXCITBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c14-13(15,16)11(20)17-9-8(10(18)19)6-1-2-12(5-7(6)23-9)21-3-4-22-12/h1-5H2,(H,17,20)(H,18,19).
What are the key properties of 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid?
2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid has a molecular weight of 351.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid is sourced from PubChem (CID 87626790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).