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

C27H31F2N3O3SSi — CID 165135433

IUPAC8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
SMILESC[Si](C)(C)CCOCn1cc(-c2cc3c4c([nH]c(=O)c3s2)C(OCc2ccccc2)CC(F)(F)C4)cn1
InChIInChI=1S/C27H31F2N3O3SSi/c1-37(2,3)10-9-34-17-32-15-19(14-30-32)23-11-20-21-12-27(28,29)13-22(24(21)31-26(33)25(20)36-23)35-16-18-7-5-4-6-8-18/h4-8,11,14-15,22H,9-10,12-13,16-17H2,1-3H3,(H,31,33)
InChIKeyCNQNLNZYOUAPET-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.60
Rot. Bonds9

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

8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one (PubChem CID 165135433) has the molecular formula C27H31F2N3O3SSi and a molecular weight of 543.71 g/mol. Its IUPAC name is 8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
PubChem CID165135433
Molecular FormulaC27H31F2N3O3SSi
Molecular Weight543.71 g/mol
Exact Mass543.18
IUPAC Name8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
SMILESC[Si](C)(C)CCOCn1cc(-c2cc3c4c([nH]c(=O)c3s2)C(OCc2ccccc2)CC(F)(F)C4)cn1
InChIInChI=1S/C27H31F2N3O3SSi/c1-37(2,3)10-9-34-17-32-15-19(14-30-32)23-11-20-21-12-27(28,29)13-22(24(21)31-26(33)25(20)36-23)35-16-18-7-5-4-6-8-18/h4-8,11,14-15,22H,9-10,12-13,16-17H2,1-3H3,(H,31,33)
InChIKeyCNQNLNZYOUAPET-UHFFFAOYSA-N
XLogP6.60
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The IUPAC name of 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) is 8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The canonical SMILES for 8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one is C[Si](C)(C)CCOCn1cc(-c2cc3c4c([nH]c(=O)c3s2)C(OCc2ccccc2)CC(F)(F)C4)cn1.
What is the InChIKey of 8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The InChIKey is CNQNLNZYOUAPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3SSi/c1-37(2,3)10-9-34-17-32-15-19(14-30-32)23-11-20-21-12-27(28,29)13-22(24(21)31-26(33)25(20)36-23)35-16-18-7-5-4-6-8-18/h4-8,11,14-15,22H,9-10,12-13,16-17H2,1-3H3,(H,31,33).
What are the key properties of 8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one?
8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one has a molecular weight of 543.71 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 165135433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).