6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile

C19H17N3O2S — CID 5328860

IUPAC6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(SC)c3)c2cc1OC
InChIInChI=1S/C19H17N3O2S/c1-23-17-8-15-16(9-18(17)24-2)21-11-12(10-20)19(15)22-13-5-4-6-14(7-13)25-3/h4-9,11H,1-3H3,(H,21,22)
InChIKeyZSJDOQUXSFYFRM-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.59
Rot. Bonds5

About 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile

6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile (PubChem CID 5328860) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile
PubChem CID5328860
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(SC)c3)c2cc1OC
InChIInChI=1S/C19H17N3O2S/c1-23-17-8-15-16(9-18(17)24-2)21-11-12(10-20)19(15)22-13-5-4-6-14(7-13)25-3/h4-9,11H,1-3H3,(H,21,22)
InChIKeyZSJDOQUXSFYFRM-UHFFFAOYSA-N
XLogP4.59
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile (CID 5328860) is 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cccc(SC)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile?
The InChIKey is ZSJDOQUXSFYFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-23-17-8-15-16(9-18(17)24-2)21-11-12(10-20)19(15)22-13-5-4-6-14(7-13)25-3/h4-9,11H,1-3H3,(H,21,22).
What are the key properties of 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile?
6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile has a molecular weight of 351.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(3-methylsulfanylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 5328860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).