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

C15H13F2N3O2S — CID 165135453

IUPAC(6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
SMILESC[C@]1(O)CC(F)(F)Cc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C15H13F2N3O2S/c1-14(22)6-15(16,17)3-9-8-2-10(7-4-18-19-5-7)23-11(8)13(21)20-12(9)14/h2,4-5,22H,3,6H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyNOQVCVFUJUGMJW-AWEZNQCLSA-N
MW337.35 g/mol
LogP2.77
Rot. Bonds1

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

(6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 165135453) has the molecular formula C15H13F2N3O2S and a molecular weight of 337.35 g/mol. Its IUPAC name is (6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name(6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
PubChem CID165135453
Molecular FormulaC15H13F2N3O2S
Molecular Weight337.35 g/mol
Exact Mass337.07
IUPAC Name(6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
SMILESC[C@]1(O)CC(F)(F)Cc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C15H13F2N3O2S/c1-14(22)6-15(16,17)3-9-8-2-10(7-4-18-19-5-7)23-11(8)13(21)20-12(9)14/h2,4-5,22H,3,6H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyNOQVCVFUJUGMJW-AWEZNQCLSA-N
XLogP2.77
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of (6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one (CID 165135453) is (6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for (6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for (6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one is C[C@]1(O)CC(F)(F)Cc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21.
What is the InChIKey of (6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is NOQVCVFUJUGMJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13F2N3O2S/c1-14(22)6-15(16,17)3-9-8-2-10(7-4-18-19-5-7)23-11(8)13(21)20-12(9)14/h2,4-5,22H,3,6H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
(6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 337.35 g/mol, XLogP of 2.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 165135453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).