2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile

C28H24N2O4S — CID 984017

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2c(nc(SCC(=O)c3ccc4c(c3)OCCO4)c(C#N)c2-c2ccccc2)C1
InChIInChI=1S/C28H24N2O4S/c1-28(2)13-20-26(21(31)14-28)25(17-6-4-3-5-7-17)19(15-29)27(30-20)35-16-22(32)18-8-9-23-24(12-18)34-11-10-33-23/h3-9,12H,10-11,13-14,16H2,1-2H3
InChIKeySPTXFSBNNCAYCK-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.52
Rot. Bonds5

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 984017) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
PubChem CID984017
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2c(nc(SCC(=O)c3ccc4c(c3)OCCO4)c(C#N)c2-c2ccccc2)C1
InChIInChI=1S/C28H24N2O4S/c1-28(2)13-20-26(21(31)14-28)25(17-6-4-3-5-7-17)19(15-29)27(30-20)35-16-22(32)18-8-9-23-24(12-18)34-11-10-33-23/h3-9,12H,10-11,13-14,16H2,1-2H3
InChIKeySPTXFSBNNCAYCK-UHFFFAOYSA-N
XLogP5.52
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile (CID 984017) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile is CC1(C)CC(=O)c2c(nc(SCC(=O)c3ccc4c(c3)OCCO4)c(C#N)c2-c2ccccc2)C1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is SPTXFSBNNCAYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-28(2)13-20-26(21(31)14-28)25(17-6-4-3-5-7-17)19(15-29)27(30-20)35-16-22(32)18-8-9-23-24(12-18)34-11-10-33-23/h3-9,12H,10-11,13-14,16H2,1-2H3.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 484.58 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 984017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).