3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

C22H17BrN2S — CID 3724129

IUPAC3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc(-c2ccc(Br)cc2)c2c1CCC2
InChIInChI=1S/C22H17BrN2S/c23-17-11-9-16(10-12-17)21-19-8-4-7-18(19)20(13-24)22(25-21)26-14-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,14H2
InChIKeyPGHPNYJGTCGNSQ-UHFFFAOYSA-N
MW421.36 g/mol
LogP6.16
Rot. Bonds4

About 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (PubChem CID 3724129) has the molecular formula C22H17BrN2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
PubChem CID3724129
Molecular FormulaC22H17BrN2S
Molecular Weight421.36 g/mol
Exact Mass420.03
IUPAC Name3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc(-c2ccc(Br)cc2)c2c1CCC2
InChIInChI=1S/C22H17BrN2S/c23-17-11-9-16(10-12-17)21-19-8-4-7-18(19)20(13-24)22(25-21)26-14-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,14H2
InChIKeyPGHPNYJGTCGNSQ-UHFFFAOYSA-N
XLogP6.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (CID 3724129) is 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is N#Cc1c(SCc2ccccc2)nc(-c2ccc(Br)cc2)c2c1CCC2.
What is the InChIKey of 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is PGHPNYJGTCGNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2S/c23-17-11-9-16(10-12-17)21-19-8-4-7-18(19)20(13-24)22(25-21)26-14-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,14H2.
What are the key properties of 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile has a molecular weight of 421.36 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 3724129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).