[2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate

C22H18F3NO6S2 — CID 86629206

IUPAC[2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3c(s2)C(=O)N(c2ccc(OS(=O)(=O)C(F)(F)F)c(OC)c2)CC3)cc1
InChIInChI=1S/C22H18F3NO6S2/c1-30-16-6-3-13(4-7-16)19-11-14-9-10-26(21(27)20(14)33-19)15-5-8-17(18(12-15)31-2)32-34(28,29)22(23,24)25/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCVTFFSYDCMNHNP-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.86
Rot. Bonds6

About [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate

[2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate (PubChem CID 86629206) has the molecular formula C22H18F3NO6S2 and a molecular weight of 513.52 g/mol. Its IUPAC name is [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate
PubChem CID86629206
Molecular FormulaC22H18F3NO6S2
Molecular Weight513.52 g/mol
Exact Mass513.05
IUPAC Name[2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3c(s2)C(=O)N(c2ccc(OS(=O)(=O)C(F)(F)F)c(OC)c2)CC3)cc1
InChIInChI=1S/C22H18F3NO6S2/c1-30-16-6-3-13(4-7-16)19-11-14-9-10-26(21(27)20(14)33-19)15-5-8-17(18(12-15)31-2)32-34(28,29)22(23,24)25/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCVTFFSYDCMNHNP-UHFFFAOYSA-N
XLogP4.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.86
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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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate (CID 86629206) is [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate is COc1ccc(-c2cc3c(s2)C(=O)N(c2ccc(OS(=O)(=O)C(F)(F)F)c(OC)c2)CC3)cc1.
What is the InChIKey of [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is CVTFFSYDCMNHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO6S2/c1-30-16-6-3-13(4-7-16)19-11-14-9-10-26(21(27)20(14)33-19)15-5-8-17(18(12-15)31-2)32-34(28,29)22(23,24)25/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate?
[2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 513.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86629206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).