2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C14H12N2OS — CID 2814582

IUPAC2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)c2c([nH]c1=O)CCCC2
InChIInChI=1S/C14H12N2OS/c15-8-10-13(12-6-3-7-18-12)9-4-1-2-5-11(9)16-14(10)17/h3,6-7H,1-2,4-5H2,(H,16,17)
InChIKeyZSDGAUOTLSZBIE-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.85
Rot. Bonds1

About 2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 2814582) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID2814582
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)c2c([nH]c1=O)CCCC2
InChIInChI=1S/C14H12N2OS/c15-8-10-13(12-6-3-7-18-12)9-4-1-2-5-11(9)16-14(10)17/h3,6-7H,1-2,4-5H2,(H,16,17)
InChIKeyZSDGAUOTLSZBIE-UHFFFAOYSA-N
XLogP2.85
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.85
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-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 2814582) is 2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#Cc1c(-c2cccs2)c2c([nH]c1=O)CCCC2.
What is the InChIKey of 2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is ZSDGAUOTLSZBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c15-8-10-13(12-6-3-7-18-12)9-4-1-2-5-11(9)16-14(10)17/h3,6-7H,1-2,4-5H2,(H,16,17).
What are the key properties of 2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
2-oxo-4-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.85, 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-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 2814582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).