6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile

C22H16Cl2FN5OS — CID 101452323

IUPAC6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(F)c(OCCCl)cc23)cc1Cl
InChIInChI=1S/C22H16Cl2FN5OS/c1-30-6-5-27-22(30)32-20-3-2-14(8-16(20)24)29-21-13(11-26)12-28-18-10-17(25)19(9-15(18)21)31-7-4-23/h2-3,5-6,8-10,12H,4,7H2,1H3,(H,28,29)
InChIKeyDGFNDGKPAITDJR-UHFFFAOYSA-N
MW488.38 g/mol
LogP6.14
Rot. Bonds7

About 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile

6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile (PubChem CID 101452323) has the molecular formula C22H16Cl2FN5OS and a molecular weight of 488.38 g/mol. Its IUPAC name is 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile
PubChem CID101452323
Molecular FormulaC22H16Cl2FN5OS
Molecular Weight488.38 g/mol
Exact Mass487.04
IUPAC Name6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(F)c(OCCCl)cc23)cc1Cl
InChIInChI=1S/C22H16Cl2FN5OS/c1-30-6-5-27-22(30)32-20-3-2-14(8-16(20)24)29-21-13(11-26)12-28-18-10-17(25)19(9-15(18)21)31-7-4-23/h2-3,5-6,8-10,12H,4,7H2,1H3,(H,28,29)
InChIKeyDGFNDGKPAITDJR-UHFFFAOYSA-N
XLogP6.14
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoro-6-(thiomorpholin-4-ylmethoxy)quinoline-3-carbonitrile
CID 101452329
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 25218822
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
CID 91299551
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
CID 101452325
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 24777707
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile
CID 24778086
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile
CID 101452342
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437895
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
CID 23438154
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438192
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438005
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile
CID 68908363

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile?
The IUPAC name of 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile (CID 101452323) is 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile.
What is the SMILES notation for 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile?
The canonical SMILES for 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(F)c(OCCCl)cc23)cc1Cl.
What is the InChIKey of 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile?
The InChIKey is DGFNDGKPAITDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN5OS/c1-30-6-5-27-22(30)32-20-3-2-14(8-16(20)24)29-21-13(11-26)12-28-18-10-17(25)19(9-15(18)21)31-7-4-23/h2-3,5-6,8-10,12H,4,7H2,1H3,(H,28,29).
What are the key properties of 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile?
6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile has a molecular weight of 488.38 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile is sourced from PubChem (CID 101452323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).