2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C20H15FN2S2 — CID 1070004

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2ccc(F)cc2)nc2c(c1-c1cccs1)CCC2
InChIInChI=1S/C20H15FN2S2/c21-14-8-6-13(7-9-14)12-25-20-16(11-22)19(18-5-2-10-24-18)15-3-1-4-17(15)23-20/h2,5-10H,1,3-4,12H2
InChIKeyGKOZLSUVMZUXML-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.60
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 1070004) has the molecular formula C20H15FN2S2 and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID1070004
Molecular FormulaC20H15FN2S2
Molecular Weight366.49 g/mol
Exact Mass366.07
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2ccc(F)cc2)nc2c(c1-c1cccs1)CCC2
InChIInChI=1S/C20H15FN2S2/c21-14-8-6-13(7-9-14)12-25-20-16(11-22)19(18-5-2-10-24-18)15-3-1-4-17(15)23-20/h2,5-10H,1,3-4,12H2
InChIKeyGKOZLSUVMZUXML-UHFFFAOYSA-N
XLogP5.60
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 1070004) is 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1c(SCc2ccc(F)cc2)nc2c(c1-c1cccs1)CCC2.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is GKOZLSUVMZUXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2S2/c21-14-8-6-13(7-9-14)12-25-20-16(11-22)19(18-5-2-10-24-18)15-3-1-4-17(15)23-20/h2,5-10H,1,3-4,12H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 366.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 1070004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).