7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

C15H12N2O3S — CID 1433869

IUPAC7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
SMILESCC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIInChI=1S/C15H12N2O3S/c1-9(18)8-21-15-11(7-16)4-10-5-13-14(6-12(10)17-15)20-3-2-19-13/h4-6H,2-3,8H2,1H3
InChIKeyBBLMWNRDFUEGRR-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.56
Rot. Bonds3

About 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (PubChem CID 1433869) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.

Molecular Properties

Compound Name7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
PubChem CID1433869
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
SMILESCC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIInChI=1S/C15H12N2O3S/c1-9(18)8-21-15-11(7-16)4-10-5-13-14(6-12(10)17-15)20-3-2-19-13/h4-6H,2-3,8H2,1H3
InChIKeyBBLMWNRDFUEGRR-UHFFFAOYSA-N
XLogP2.56
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The IUPAC name of 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (CID 1433869) is 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.
What is the SMILES notation for 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The canonical SMILES for 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3.
What is the InChIKey of 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The InChIKey is BBLMWNRDFUEGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-9(18)8-21-15-11(7-16)4-10-5-13-14(6-12(10)17-15)20-3-2-19-13/h4-6H,2-3,8H2,1H3.
What are the key properties of 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile has a molecular weight of 300.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is sourced from PubChem (CID 1433869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).