2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile

C15H14N2OS — CID 14417805

IUPAC2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)c2c([nH]c1=O)CCCCC2
InChIInChI=1S/C15H14N2OS/c16-9-11-14(13-7-4-8-19-13)10-5-2-1-3-6-12(10)17-15(11)18/h4,7-8H,1-3,5-6H2,(H,17,18)
InChIKeyJCZPDSVKSHFBSL-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.24
Rot. Bonds1

About 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile

2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile (PubChem CID 14417805) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
PubChem CID14417805
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)c2c([nH]c1=O)CCCCC2
InChIInChI=1S/C15H14N2OS/c16-9-11-14(13-7-4-8-19-13)10-5-2-1-3-6-12(10)17-15(11)18/h4,7-8H,1-3,5-6H2,(H,17,18)
InChIKeyJCZPDSVKSHFBSL-UHFFFAOYSA-N
XLogP3.24
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile (CID 14417805) is 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(-c2cccs2)c2c([nH]c1=O)CCCCC2.
What is the InChIKey of 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is JCZPDSVKSHFBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c16-9-11-14(13-7-4-8-19-13)10-5-2-1-3-6-12(10)17-15(11)18/h4,7-8H,1-3,5-6H2,(H,17,18).
What are the key properties of 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 270.36 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-thiophen-2-yl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 14417805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).