2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C20H17N3O2S — CID 4592760

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCCCN1C(=O)c3ccccc3C1=O)CCC2
InChIInChI=1S/C20H17N3O2S/c21-12-14-11-13-5-3-8-17(13)22-18(14)26-10-4-9-23-19(24)15-6-1-2-7-16(15)20(23)25/h1-2,6-7,11H,3-5,8-10H2
InChIKeyFDIBRLCAZQTHEK-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.22
Rot. Bonds5

About 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 4592760) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID4592760
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCCCN1C(=O)c3ccccc3C1=O)CCC2
InChIInChI=1S/C20H17N3O2S/c21-12-14-11-13-5-3-8-17(13)22-18(14)26-10-4-9-23-19(24)15-6-1-2-7-16(15)20(23)25/h1-2,6-7,11H,3-5,8-10H2
InChIKeyFDIBRLCAZQTHEK-UHFFFAOYSA-N
XLogP3.22
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 4592760) is 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1SCCCN1C(=O)c3ccccc3C1=O)CCC2.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is FDIBRLCAZQTHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c21-12-14-11-13-5-3-8-17(13)22-18(14)26-10-4-9-23-19(24)15-6-1-2-7-16(15)20(23)25/h1-2,6-7,11H,3-5,8-10H2.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 4592760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).