2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine

C21H12F3N5OS — CID 25211459

IUPAC2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine
SMILESFC(F)(F)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIInChI=1S/C21H12F3N5OS/c22-21(23,24)14-5-1-12(2-6-14)13-3-7-15(8-4-13)30-17-10-25-11-19-16(17)9-18(31-19)20-26-28-29-27-20/h1-11H,(H,26,27,28,29)
InChIKeyBWURVMSADXYTFO-UHFFFAOYSA-N
MW439.42 g/mol
LogP5.95
Rot. Bonds4

About 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine

2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine (PubChem CID 25211459) has the molecular formula C21H12F3N5OS and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine
PubChem CID25211459
Molecular FormulaC21H12F3N5OS
Molecular Weight439.42 g/mol
Exact Mass439.07
IUPAC Name2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine
SMILESFC(F)(F)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIInChI=1S/C21H12F3N5OS/c22-21(23,24)14-5-1-12(2-6-14)13-3-7-15(8-4-13)30-17-10-25-11-19-16(17)9-18(31-19)20-26-28-29-27-20/h1-11H,(H,26,27,28,29)
InChIKeyBWURVMSADXYTFO-UHFFFAOYSA-N
XLogP5.95
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine?
The IUPAC name of 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine (CID 25211459) is 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine is FC(F)(F)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine?
The InChIKey is BWURVMSADXYTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N5OS/c22-21(23,24)14-5-1-12(2-6-14)13-3-7-15(8-4-13)30-17-10-25-11-19-16(17)9-18(31-19)20-26-28-29-27-20/h1-11H,(H,26,27,28,29).
What are the key properties of 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine?
2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine has a molecular weight of 439.42 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine is sourced from PubChem (CID 25211459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).