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

C20H24F3N3O2SSi — CID 165135525

IUPAC1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
SMILESC[Si](C)(C)CCOCn1cc(-c2sc3c(=O)[nH]c4c(c3c2F)CC(F)(F)CC4)cn1
InChIInChI=1S/C20H24F3N3O2SSi/c1-30(2,3)7-6-28-11-26-10-12(9-24-26)17-16(21)15-13-8-20(22,23)5-4-14(13)25-19(27)18(15)29-17/h9-10H,4-8,11H2,1-3H3,(H,25,27)
InChIKeyCLSGKHBFSLWHTR-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.03
Rot. Bonds6

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

1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one (PubChem CID 165135525) has the molecular formula C20H24F3N3O2SSi and a molecular weight of 455.58 g/mol. Its IUPAC name is 1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
PubChem CID165135525
Molecular FormulaC20H24F3N3O2SSi
Molecular Weight455.58 g/mol
Exact Mass455.13
IUPAC Name1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
SMILESC[Si](C)(C)CCOCn1cc(-c2sc3c(=O)[nH]c4c(c3c2F)CC(F)(F)CC4)cn1
InChIInChI=1S/C20H24F3N3O2SSi/c1-30(2,3)7-6-28-11-26-10-12(9-24-26)17-16(21)15-13-8-20(22,23)5-4-14(13)25-19(27)18(15)29-17/h9-10H,4-8,11H2,1-3H3,(H,25,27)
InChIKeyCLSGKHBFSLWHTR-UHFFFAOYSA-N
XLogP5.03
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one
CID 175826221
8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one
CID 175826196
10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135639
2,3-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline
CID 171118395
trimethyl-[2-[[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl]silane
CID 140810693
3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid
CID 170650358
8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one
CID 174242436
2-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140810657
1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095
2-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140810700
2-[[4-(3-cyclopropylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140810687
3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172990853

Frequently Asked Questions

What is the IUPAC name of 1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The IUPAC name of 1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one (CID 165135525) is 1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The canonical SMILES for 1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one is C[Si](C)(C)CCOCn1cc(-c2sc3c(=O)[nH]c4c(c3c2F)CC(F)(F)CC4)cn1.
What is the InChIKey of 1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The InChIKey is CLSGKHBFSLWHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2SSi/c1-30(2,3)7-6-28-11-26-10-12(9-24-26)17-16(21)15-13-8-20(22,23)5-4-14(13)25-19(27)18(15)29-17/h9-10H,4-8,11H2,1-3H3,(H,25,27).
What are the key properties of 1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one has a molecular weight of 455.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 165135525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).