2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C21H17FN4OS — CID 118735967

IUPAC2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1cnccc1F)C2
InChIInChI=1S/C21H17FN4OS/c22-18-6-8-24-12-17(18)21(27)26-9-7-15-16(10-23)20(28-19(15)13-26)25-11-14-4-2-1-3-5-14/h1-6,8,12,25H,7,9,11,13H2
InChIKeyQEHVAUCFDVJQOX-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.96
Rot. Bonds4

About 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 118735967) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID118735967
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1cnccc1F)C2
InChIInChI=1S/C21H17FN4OS/c22-18-6-8-24-12-17(18)21(27)26-9-7-15-16(10-23)20(28-19(15)13-26)25-11-14-4-2-1-3-5-14/h1-6,8,12,25H,7,9,11,13H2
InChIKeyQEHVAUCFDVJQOX-UHFFFAOYSA-N
XLogP3.96
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 118735967) is 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1cnccc1F)C2.
What is the InChIKey of 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is QEHVAUCFDVJQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS/c22-18-6-8-24-12-17(18)21(27)26-9-7-15-16(10-23)20(28-19(15)13-26)25-11-14-4-2-1-3-5-14/h1-6,8,12,25H,7,9,11,13H2.
What are the key properties of 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 392.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-6-(4-fluoropyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 118735967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).