6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile

C19H17N3O2S — CID 142644542

IUPAC6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(Nc3cccc(CS)c3)nc2cc1OC
InChIInChI=1S/C19H17N3O2S/c1-23-17-8-13-7-14(10-20)19(22-16(13)9-18(17)24-2)21-15-5-3-4-12(6-15)11-25/h3-9,25H,11H2,1-2H3,(H,21,22)
InChIKeyQFBPHURPUNHCJR-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.30
Rot. Bonds5

About 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile

6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile (PubChem CID 142644542) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile
PubChem CID142644542
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(Nc3cccc(CS)c3)nc2cc1OC
InChIInChI=1S/C19H17N3O2S/c1-23-17-8-13-7-14(10-20)19(22-16(13)9-18(17)24-2)21-15-5-3-4-12(6-15)11-25/h3-9,25H,11H2,1-2H3,(H,21,22)
InChIKeyQFBPHURPUNHCJR-UHFFFAOYSA-N
XLogP4.30
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile
CID 5164967
2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile
CID 123728671
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812559
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
[3-[(2,3,6,7-tetramethoxyacridin-9-yl)amino]phenyl]methanol
CID 19749183
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 43811410
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
CID 133498340
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1450788
2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile
CID 70038152
(E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 141389683

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile (CID 142644542) is 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile is COc1cc2cc(C#N)c(Nc3cccc(CS)c3)nc2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile?
The InChIKey is QFBPHURPUNHCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-23-17-8-13-7-14(10-20)19(22-16(13)9-18(17)24-2)21-15-5-3-4-12(6-15)11-25/h3-9,25H,11H2,1-2H3,(H,21,22).
What are the key properties of 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile?
6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile has a molecular weight of 351.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 142644542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).