2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C15H14BrN3S — CID 61398281

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCN(Cc1csc(Br)c1)c1nc2c(cc1C#N)CCC2
InChIInChI=1S/C15H14BrN3S/c1-19(8-10-5-14(16)20-9-10)15-12(7-17)6-11-3-2-4-13(11)18-15/h5-6,9H,2-4,8H2,1H3
InChIKeyFYDKTAUXCSXGOD-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.90
Rot. Bonds3

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 61398281) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID61398281
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCN(Cc1csc(Br)c1)c1nc2c(cc1C#N)CCC2
InChIInChI=1S/C15H14BrN3S/c1-19(8-10-5-14(16)20-9-10)15-12(7-17)6-11-3-2-4-13(11)18-15/h5-6,9H,2-4,8H2,1H3
InChIKeyFYDKTAUXCSXGOD-UHFFFAOYSA-N
XLogP3.90
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 61398281) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CN(Cc1csc(Br)c1)c1nc2c(cc1C#N)CCC2.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is FYDKTAUXCSXGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S/c1-19(8-10-5-14(16)20-9-10)15-12(7-17)6-11-3-2-4-13(11)18-15/h5-6,9H,2-4,8H2,1H3.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 348.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 61398281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).