2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

C15H12F3NO4S — CID 172578584

IUPAC2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccccc2C(O)C1C(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)11-7-8(5-6-19-11)12(20)14-13(21)9-3-1-2-4-10(9)24(14,22)23/h1-7,12-14,20-21H
InChIKeyGMMYNNBYTDSPFC-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.02
Rot. Bonds2

About 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (PubChem CID 172578584) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
PubChem CID172578584
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccccc2C(O)C1C(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)11-7-8(5-6-19-11)12(20)14-13(21)9-3-1-2-4-10(9)24(14,22)23/h1-7,12-14,20-21H
InChIKeyGMMYNNBYTDSPFC-UHFFFAOYSA-N
XLogP2.02
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The IUPAC name of 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (CID 172578584) is 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The canonical SMILES for 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is O=S1(=O)c2ccccc2C(O)C1C(O)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The InChIKey is GMMYNNBYTDSPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c16-15(17,18)11-7-8(5-6-19-11)12(20)14-13(21)9-3-1-2-4-10(9)24(14,22)23/h1-7,12-14,20-21H.
What are the key properties of 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol has a molecular weight of 359.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is sourced from PubChem (CID 172578584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).