6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C17H16FN3OS — CID 142732553

IUPAC6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCC(=O)N1CCc2c(sc(NCc3ccc(F)cc3)c2C#N)C1
InChIInChI=1S/C17H16FN3OS/c1-11(22)21-7-6-14-15(8-19)17(23-16(14)10-21)20-9-12-2-4-13(18)5-3-12/h2-5,20H,6-7,9-10H2,1H3
InChIKeyQSWUUDSJIQZCIU-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.28
Rot. Bonds3

About 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 142732553) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID142732553
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCC(=O)N1CCc2c(sc(NCc3ccc(F)cc3)c2C#N)C1
InChIInChI=1S/C17H16FN3OS/c1-11(22)21-7-6-14-15(8-19)17(23-16(14)10-21)20-9-12-2-4-13(18)5-3-12/h2-5,20H,6-7,9-10H2,1H3
InChIKeyQSWUUDSJIQZCIU-UHFFFAOYSA-N
XLogP3.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 142732553) is 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is CC(=O)N1CCc2c(sc(NCc3ccc(F)cc3)c2C#N)C1.
What is the InChIKey of 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is QSWUUDSJIQZCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-11(22)21-7-6-14-15(8-19)17(23-16(14)10-21)20-9-12-2-4-13(18)5-3-12/h2-5,20H,6-7,9-10H2,1H3.
What are the key properties of 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 329.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 142732553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).