8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one

C14H11F2N3O2S — CID 165135454

IUPAC8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)CC(F)(F)CC2O
InChIInChI=1S/C14H11F2N3O2S/c15-14(16)2-8-7-1-10(6-4-17-18-5-6)22-12(7)13(21)19-11(8)9(20)3-14/h1,4-5,9,20H,2-3H2,(H,17,18)(H,19,21)
InChIKeyINLGEINUIFXXTD-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.59
Rot. Bonds1

About 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one

8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one (PubChem CID 165135454) has the molecular formula C14H11F2N3O2S and a molecular weight of 323.32 g/mol. Its IUPAC name is 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
PubChem CID165135454
Molecular FormulaC14H11F2N3O2S
Molecular Weight323.32 g/mol
Exact Mass323.05
IUPAC Name8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)CC(F)(F)CC2O
InChIInChI=1S/C14H11F2N3O2S/c15-14(16)2-8-7-1-10(6-4-17-18-5-6)22-12(7)13(21)19-11(8)9(20)3-14/h1,4-5,9,20H,2-3H2,(H,17,18)(H,19,21)
InChIKeyINLGEINUIFXXTD-UHFFFAOYSA-N
XLogP2.59
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The IUPAC name of 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one (CID 165135454) is 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The canonical SMILES for 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one is O=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)CC(F)(F)CC2O.
What is the InChIKey of 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The InChIKey is INLGEINUIFXXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2S/c15-14(16)2-8-7-1-10(6-4-17-18-5-6)22-12(7)13(21)19-11(8)9(20)3-14/h1,4-5,9,20H,2-3H2,(H,17,18)(H,19,21).
What are the key properties of 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one has a molecular weight of 323.32 g/mol, XLogP of 2.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 165135454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).