[4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate

C16H12F3NO5S2 — CID 175780409

IUPAC[4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate
SMILESCOc1ccc(Cn2c(=O)cc(OS(=O)(=O)C(F)(F)F)c3sccc32)cc1
InChIInChI=1S/C16H12F3NO5S2/c1-24-11-4-2-10(3-5-11)9-20-12-6-7-26-15(12)13(8-14(20)21)25-27(22,23)16(17,18)19/h2-8H,9H2,1H3
InChIKeyAGXXXCGISLMCQP-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.35
Rot. Bonds5

About [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate

[4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate (PubChem CID 175780409) has the molecular formula C16H12F3NO5S2 and a molecular weight of 419.40 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate
PubChem CID175780409
Molecular FormulaC16H12F3NO5S2
Molecular Weight419.40 g/mol
Exact Mass419.01
IUPAC Name[4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate
SMILESCOc1ccc(Cn2c(=O)cc(OS(=O)(=O)C(F)(F)F)c3sccc32)cc1
InChIInChI=1S/C16H12F3NO5S2/c1-24-11-4-2-10(3-5-11)9-20-12-6-7-26-15(12)13(8-14(20)21)25-27(22,23)16(17,18)19/h2-8H,9H2,1H3
InChIKeyAGXXXCGISLMCQP-UHFFFAOYSA-N
XLogP3.35
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-[[4-Fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-one
CID 72704626
US11584755, Example 57
CID 142551977
US11584755, Example 153
CID 164820286
4-benzyl-7-hydroxy-N-[(4-methoxyphenyl)methyl]-5-oxo-4H,5H-thieno[3,2-b]pyridine-6-carboxamide
CID 54733608
N-(4,4-difluorocyclohexen-1-yl)-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 135018513
1,1,1-trifluoro-N-[2-(hydroxymethyl)thiophen-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 153328395
Methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate
CID 153328396
N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 153328399
2-(2,6-Difluoro-4-methoxyphenyl)-3,5-dimethyl-1-thiophen-3-ylpyridin-4-one
CID 153562026
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 156781093
7-(2,2-Difluoroethylamino)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyridin-5-one
CID 175780524
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 30276844

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate (CID 175780409) is [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate is COc1ccc(Cn2c(=O)cc(OS(=O)(=O)C(F)(F)F)c3sccc32)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate?
The InChIKey is AGXXXCGISLMCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5S2/c1-24-11-4-2-10(3-5-11)9-20-12-6-7-26-15(12)13(8-14(20)21)25-27(22,23)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate?
[4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate has a molecular weight of 419.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175780409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).