4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C18H16N2O3S — CID 2908326

IUPAC4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H16N2O3S/c1-24-18-11(8-19)16(17-12(20-18)3-2-4-13(17)21)10-5-6-14-15(7-10)23-9-22-14/h5-7,16,20H,2-4,9H2,1H3
InChIKeyQWPHNUFCZIPGPY-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.21
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 2908326) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID2908326
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H16N2O3S/c1-24-18-11(8-19)16(17-12(20-18)3-2-4-13(17)21)10-5-6-14-15(7-10)23-9-22-14/h5-7,16,20H,2-4,9H2,1H3
InChIKeyQWPHNUFCZIPGPY-UHFFFAOYSA-N
XLogP3.21
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 2908326) is 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is QWPHNUFCZIPGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-24-18-11(8-19)16(17-12(20-18)3-2-4-13(17)21)10-5-6-14-15(7-10)23-9-22-14/h5-7,16,20H,2-4,9H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 340.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 2908326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).