6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile

C20H15ClN6OS — CID 10273818

IUPAC6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Sn4ccnc4)c(Cl)c3)c2cc1N
InChIInChI=1S/C20H15ClN6OS/c1-28-18-8-17-14(7-16(18)23)20(12(9-22)10-25-17)26-13-2-3-19(15(21)6-13)29-27-5-4-24-11-27/h2-8,10-11H,23H2,1H3,(H,25,26)
InChIKeyUCWIVUKGTCSEBQ-UHFFFAOYSA-N
MW422.90 g/mol
LogP4.85
Rot. Bonds5

About 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile

6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile (PubChem CID 10273818) has the molecular formula C20H15ClN6OS and a molecular weight of 422.90 g/mol. Its IUPAC name is 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile
PubChem CID10273818
Molecular FormulaC20H15ClN6OS
Molecular Weight422.90 g/mol
Exact Mass422.07
IUPAC Name6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Sn4ccnc4)c(Cl)c3)c2cc1N
InChIInChI=1S/C20H15ClN6OS/c1-28-18-8-17-14(7-16(18)23)20(12(9-22)10-25-17)26-13-2-3-19(15(21)6-13)29-27-5-4-24-11-27/h2-8,10-11H,23H2,1H3,(H,25,26)
InChIKeyUCWIVUKGTCSEBQ-UHFFFAOYSA-N
XLogP4.85
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 25218822
N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 69048220
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile
CID 101452323
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
CID 91299551
6-amino-4-(4-fluoro-3-methylanilino)-7-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 70661673
6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 89496228
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
CID 101452325
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile (CID 10273818) is 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(Sn4ccnc4)c(Cl)c3)c2cc1N.
What is the InChIKey of 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile?
The InChIKey is UCWIVUKGTCSEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6OS/c1-28-18-8-17-14(7-16(18)23)20(12(9-22)10-25-17)26-13-2-3-19(15(21)6-13)29-27-5-4-24-11-27/h2-8,10-11H,23H2,1H3,(H,25,26).
What are the key properties of 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile?
6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile has a molecular weight of 422.90 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-chloro-4-imidazol-1-ylsulfanylanilino)-7-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 10273818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).