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

C16H15F2N3S — CID 167297802

IUPAC6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCNc1sc2c(c1C#N)CCN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C16H15F2N3S/c1-20-16-12(7-19)11-4-5-21(9-15(11)22-16)8-10-2-3-13(17)14(18)6-10/h2-3,6,20H,4-5,8-9H2,1H3
InChIKeyWDEFCPCWAORKRS-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.50
Rot. Bonds3

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

6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 167297802) has the molecular formula C16H15F2N3S and a molecular weight of 319.38 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID167297802
Molecular FormulaC16H15F2N3S
Molecular Weight319.38 g/mol
Exact Mass319.10
IUPAC Name6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCNc1sc2c(c1C#N)CCN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C16H15F2N3S/c1-20-16-12(7-19)11-4-5-21(9-15(11)22-16)8-10-2-3-13(17)14(18)6-10/h2-3,6,20H,4-5,8-9H2,1H3
InChIKeyWDEFCPCWAORKRS-UHFFFAOYSA-N
XLogP3.50
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 167297802) is 6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is CNc1sc2c(c1C#N)CCN(Cc1ccc(F)c(F)c1)C2.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is WDEFCPCWAORKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3S/c1-20-16-12(7-19)11-4-5-21(9-15(11)22-16)8-10-2-3-13(17)14(18)6-10/h2-3,6,20H,4-5,8-9H2,1H3.
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 319.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 167297802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).