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

C19H18N2O3S — CID 3702743

IUPAC4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C19H18N2O3S/c1-2-25-19-12(9-20)17(18-13(21-19)4-3-5-14(18)22)11-6-7-15-16(8-11)24-10-23-15/h6-8,17,21H,2-5,10H2,1H3
InChIKeyPBSILTQTRGSCDE-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.60
Rot. Bonds3

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

4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 3702743) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID3702743
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C19H18N2O3S/c1-2-25-19-12(9-20)17(18-13(21-19)4-3-5-14(18)22)11-6-7-15-16(8-11)24-10-23-15/h6-8,17,21H,2-5,10H2,1H3
InChIKeyPBSILTQTRGSCDE-UHFFFAOYSA-N
XLogP3.60
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.60
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-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 3702743) is 4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CCSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is PBSILTQTRGSCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-2-25-19-12(9-20)17(18-13(21-19)4-3-5-14(18)22)11-6-7-15-16(8-11)24-10-23-15/h6-8,17,21H,2-5,10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 354.43 g/mol, XLogP of 3.60, 3 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-ethylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 3702743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).