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

C24H20N2O3S — CID 661470

IUPAC4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O3S/c25-12-17-22(16-9-10-20-21(11-16)29-14-28-20)23-18(7-4-8-19(23)27)26-24(17)30-13-15-5-2-1-3-6-15/h1-3,5-6,9-11,22,26H,4,7-8,13-14H2
InChIKeyAFNLLOKJDJYLNH-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.78
Rot. Bonds4

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

4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 661470) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID661470
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O3S/c25-12-17-22(16-9-10-20-21(11-16)29-14-28-20)23-18(7-4-8-19(23)27)26-24(17)30-13-15-5-2-1-3-6-15/h1-3,5-6,9-11,22,26H,4,7-8,13-14H2
InChIKeyAFNLLOKJDJYLNH-UHFFFAOYSA-N
XLogP4.78
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.78
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-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 661470) is 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#CC1=C(SCc2ccccc2)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is AFNLLOKJDJYLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c25-12-17-22(16-9-10-20-21(11-16)29-14-28-20)23-18(7-4-8-19(23)27)26-24(17)30-13-15-5-2-1-3-6-15/h1-3,5-6,9-11,22,26H,4,7-8,13-14H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 416.50 g/mol, XLogP of 4.78, 4 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-benzylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 661470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).