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

C22H18FN3OS — CID 118735966

IUPAC2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C22H18FN3OS/c23-17-8-6-16(7-9-17)22(27)26-11-10-18-19(12-24)21(28-20(18)14-26)25-13-15-4-2-1-3-5-15/h1-9,25H,10-11,13-14H2
InChIKeySKUYXOKSSJNXTL-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.57
Rot. Bonds4

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

2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 118735966) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID118735966
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C22H18FN3OS/c23-17-8-6-16(7-9-17)22(27)26-11-10-18-19(12-24)21(28-20(18)14-26)25-13-15-4-2-1-3-5-15/h1-9,25H,10-11,13-14H2
InChIKeySKUYXOKSSJNXTL-UHFFFAOYSA-N
XLogP4.57
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 118735966) is 2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is SKUYXOKSSJNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c23-17-8-6-16(7-9-17)22(27)26-11-10-18-19(12-24)21(28-20(18)14-26)25-13-15-4-2-1-3-5-15/h1-9,25H,10-11,13-14H2.
What are the key properties of 2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 391.47 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 118735966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).