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

C22H19F2N3O2S — CID 165135497

IUPAC8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
SMILESCC1(OCc2ccccc2)CC(F)(F)Cc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C22H19F2N3O2S/c1-21(29-11-13-5-3-2-4-6-13)12-22(23,24)8-16-15-7-17(14-9-25-26-10-14)30-18(15)20(28)27-19(16)21/h2-7,9-10H,8,11-12H2,1H3,(H,25,26)(H,27,28)
InChIKeyLTIRBKPYUSHUMR-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.99
Rot. Bonds4

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

8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 165135497) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is 8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
PubChem CID165135497
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
SMILESCC1(OCc2ccccc2)CC(F)(F)Cc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C22H19F2N3O2S/c1-21(29-11-13-5-3-2-4-6-13)12-22(23,24)8-16-15-7-17(14-9-25-26-10-14)30-18(15)20(28)27-19(16)21/h2-7,9-10H,8,11-12H2,1H3,(H,25,26)(H,27,28)
InChIKeyLTIRBKPYUSHUMR-UHFFFAOYSA-N
XLogP4.99
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-ethoxy-2-phenylethyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
CID 164633474
(6S)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135417
13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135423
8,8-Difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
CID 165135433
(10S)-10-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135441
8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135446
10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135450
(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
8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
CID 165135454
(10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135456
(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
(10S)-10-[(1R)-1-fluoroethyl]-10-prop-2-enoxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135475

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one (CID 165135497) is 8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one is CC1(OCc2ccccc2)CC(F)(F)Cc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21.
What is the InChIKey of 8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is LTIRBKPYUSHUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-21(29-11-13-5-3-2-4-6-13)12-22(23,24)8-16-15-7-17(14-9-25-26-10-14)30-18(15)20(28)27-19(16)21/h2-7,9-10H,8,11-12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one?
8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 427.48 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 165135497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).