[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate

C32H25F3N2O4S2 — CID 59351822

IUPAC[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate
SMILESCCc1cc2c(OS(=O)(=O)C(F)(F)F)c(CCc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1
InChIInChI=1S/C32H25F3N2O4S2/c1-2-25-18-28-29(41-43(39,40)32(33,34)35)27(17-14-21-8-4-3-5-9-21)30(38)37(31(28)42-25)20-22-12-15-23(16-13-22)26-11-7-6-10-24(26)19-36/h3-13,15-16,18H,2,14,17,20H2,1H3
InChIKeyXSMCHOSRTKTGKY-UHFFFAOYSA-N
MW622.69 g/mol
LogP7.23
Rot. Bonds9

About [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate

[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 59351822) has the molecular formula C32H25F3N2O4S2 and a molecular weight of 622.69 g/mol. Its IUPAC name is [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate
PubChem CID59351822
Molecular FormulaC32H25F3N2O4S2
Molecular Weight622.69 g/mol
Exact Mass622.12
IUPAC Name[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate
SMILESCCc1cc2c(OS(=O)(=O)C(F)(F)F)c(CCc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1
InChIInChI=1S/C32H25F3N2O4S2/c1-2-25-18-28-29(41-43(39,40)32(33,34)35)27(17-14-21-8-4-3-5-9-21)30(38)37(31(28)42-25)20-22-12-15-23(16-13-22)26-11-7-6-10-24(26)19-36/h3-13,15-16,18H,2,14,17,20H2,1H3
InChIKeyXSMCHOSRTKTGKY-UHFFFAOYSA-N
XLogP7.23
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 57.23
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

2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351461
2-[4-[[3-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxobutyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351764
2-[4-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351828
ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 139652036
2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351655
2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile
CID 59351797
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
CID 59351491
2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012285
2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile
CID 57075073
2-[4-[(2-ethyl-4-oxoquinazolin-1-yl)methyl]phenyl]benzonitrile
CID 19087819
2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile
CID 59351582

Frequently Asked Questions

What is the IUPAC name of [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate (CID 59351822) is [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate is CCc1cc2c(OS(=O)(=O)C(F)(F)F)c(CCc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1.
What is the InChIKey of [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is XSMCHOSRTKTGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O4S2/c1-2-25-18-28-29(41-43(39,40)32(33,34)35)27(17-14-21-8-4-3-5-9-21)30(38)37(31(28)42-25)20-22-12-15-23(16-13-22)26-11-7-6-10-24(26)19-36/h3-13,15-16,18H,2,14,17,20H2,1H3.
What are the key properties of [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate?
[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 622.69 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59351822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).