[4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate

C15H10F3NO3S2 — CID 59715616

IUPAC[4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2nccc3ccsc23)cc1)C(F)(F)F
InChIInChI=1S/C15H10F3NO3S2/c16-15(17,18)24(20,21)22-12-3-1-10(2-4-12)9-13-14-11(5-7-19-13)6-8-23-14/h1-8H,9H2
InChIKeyCELQHWPSELUFDR-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.12
Rot. Bonds4

About [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate

[4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate (PubChem CID 59715616) has the molecular formula C15H10F3NO3S2 and a molecular weight of 373.38 g/mol. Its IUPAC name is [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate
PubChem CID59715616
Molecular FormulaC15H10F3NO3S2
Molecular Weight373.38 g/mol
Exact Mass373.01
IUPAC Name[4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2nccc3ccsc23)cc1)C(F)(F)F
InChIInChI=1S/C15H10F3NO3S2/c16-15(17,18)24(20,21)22-12-3-1-10(2-4-12)9-13-14-11(5-7-19-13)6-8-23-14/h1-8H,9H2
InChIKeyCELQHWPSELUFDR-UHFFFAOYSA-N
XLogP4.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate (CID 59715616) is [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Cc2nccc3ccsc23)cc1)C(F)(F)F.
What is the InChIKey of [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is CELQHWPSELUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S2/c16-15(17,18)24(20,21)22-12-3-1-10(2-4-12)9-13-14-11(5-7-19-13)6-8-23-14/h1-8H,9H2.
What are the key properties of [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate?
[4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 373.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59715616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).