5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C19H17F3N2OS — CID 2814292

IUPAC5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESFC(F)(F)Oc1ccc(C2c3ccsc3CCN2Cc2ccc[nH]2)cc1
InChIInChI=1S/C19H17F3N2OS/c20-19(21,22)25-15-5-3-13(4-6-15)18-16-8-11-26-17(16)7-10-24(18)12-14-2-1-9-23-14/h1-6,8-9,11,18,23H,7,10,12H2
InChIKeyWNQJRGNQJXBGAH-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.12
Rot. Bonds4

About 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 2814292) has the molecular formula C19H17F3N2OS and a molecular weight of 378.42 g/mol. Its IUPAC name is 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID2814292
Molecular FormulaC19H17F3N2OS
Molecular Weight378.42 g/mol
Exact Mass378.10
IUPAC Name5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESFC(F)(F)Oc1ccc(C2c3ccsc3CCN2Cc2ccc[nH]2)cc1
InChIInChI=1S/C19H17F3N2OS/c20-19(21,22)25-15-5-3-13(4-6-15)18-16-8-11-26-17(16)7-10-24(18)12-14-2-1-9-23-14/h1-6,8-9,11,18,23H,7,10,12H2
InChIKeyWNQJRGNQJXBGAH-UHFFFAOYSA-N
XLogP5.12
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 2814292) is 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is FC(F)(F)Oc1ccc(C2c3ccsc3CCN2Cc2ccc[nH]2)cc1.
What is the InChIKey of 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is WNQJRGNQJXBGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2OS/c20-19(21,22)25-15-5-3-13(4-6-15)18-16-8-11-26-17(16)7-10-24(18)12-14-2-1-9-23-14/h1-6,8-9,11,18,23H,7,10,12H2.
What are the key properties of 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 378.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 2814292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).