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

C15H14N2OS — CID 4022365

IUPAC2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2cccs2)C2=C(CCCC2=O)N1
InChIInChI=1S/C15H14N2OS/c1-9-10(8-16)14(13-6-3-7-19-13)15-11(17-9)4-2-5-12(15)18/h3,6-7,14,17H,2,4-5H2,1H3
InChIKeySEXXTRBETYPBLP-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.24
Rot. Bonds1

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

2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 4022365) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID4022365
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2cccs2)C2=C(CCCC2=O)N1
InChIInChI=1S/C15H14N2OS/c1-9-10(8-16)14(13-6-3-7-19-13)15-11(17-9)4-2-5-12(15)18/h3,6-7,14,17H,2,4-5H2,1H3
InChIKeySEXXTRBETYPBLP-UHFFFAOYSA-N
XLogP3.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
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 ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 4022365) is 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)C(c2cccs2)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is SEXXTRBETYPBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-9-10(8-16)14(13-6-3-7-19-13)15-11(17-9)4-2-5-12(15)18/h3,6-7,14,17H,2,4-5H2,1H3.
What are the key properties of 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 270.36 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 4022365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).