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

C16H15F2N3O2S — CID 165135470

IUPAC(6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
SMILESC[C@@]1(CO)CC(F)(F)Cc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C16H15F2N3O2S/c1-15(7-22)6-16(17,18)3-10-9-2-11(8-4-19-20-5-8)24-12(9)14(23)21-13(10)15/h2,4-5,22H,3,6-7H2,1H3,(H,19,20)(H,21,23)/t15-/m0/s1
InChIKeyOQDMQHPXHXTRKN-HNNXBMFYSA-N
MW351.38 g/mol
LogP2.81
Rot. Bonds2

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

(6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 165135470) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is (6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name(6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
PubChem CID165135470
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name(6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
SMILESC[C@@]1(CO)CC(F)(F)Cc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C16H15F2N3O2S/c1-15(7-22)6-16(17,18)3-10-9-2-11(8-4-19-20-5-8)24-12(9)14(23)21-13(10)15/h2,4-5,22H,3,6-7H2,1H3,(H,19,20)(H,21,23)/t15-/m0/s1
InChIKeyOQDMQHPXHXTRKN-HNNXBMFYSA-N
XLogP2.81
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of (6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one (CID 165135470) is (6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for (6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for (6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one is C[C@@]1(CO)CC(F)(F)Cc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21.
What is the InChIKey of (6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is OQDMQHPXHXTRKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c1-15(7-22)6-16(17,18)3-10-9-2-11(8-4-19-20-5-8)24-12(9)14(23)21-13(10)15/h2,4-5,22H,3,6-7H2,1H3,(H,19,20)(H,21,23)/t15-/m0/s1.
What are the key properties of (6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
(6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 351.38 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 165135470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).